ChemFOnt: Showing chemical card for (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid (CFc000239672)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:56 UTC

Chemfont ID

CFc000239672

Molecule Identification

Common Name

(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid

Definition

(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. Based on a literature review very few articles have been published on (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoate	Generator
7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenyl-C-hydroxycarbonimidoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoate	HMDB

Chemical Formula

C₃₃H₃₅FN₂O₆

Average Molecular Weight

574.649

Monoisotopic Molecular Weight

574.247915018

IUPAC Name

7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid

Traditional Name

7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(CC(O)=O)OO)C1=CC=C(F)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H35FN2O6/c1-21(2)31-30(33(40)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(42-41)20-28(38)39/h3-16,21,26-27,37,41H,17-20H2,1-2H3,(H,35,40)(H,38,39)

InChI Key

DNDIIQPNVUZGCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Diphenylpyrroles

Alternative Parents

Substituents

2,3-diphenylpyrrole
Aromatic anilide
Medium-chain fatty acid
Pyrrole-3-carboxylic acid or derivatives
Pyrrole-3-carboxamide
Hydroperoxy fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Halogenated fatty acid
Halobenzene
Fluorobenzene
Fatty acyl
Fatty acid
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Heteroaromatic compound
Vinylogous amide
Secondary carboxylic acid amide
Secondary alcohol
Hydroperoxide
Carboxamide group
Alkyl hydroperoxide
Azacycle
Peroxol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00072 g/L	ALOGPS
logP	4.06	ALOGPS
logP	5.84	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.02 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	159.55 m³·mol⁻¹	ChemAxon
Polarizability	61.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0260156

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963777

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid (CFc000239672)

MOL for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D MOL for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D SDF for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D-SDF for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

PDB for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D PDB for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

SMILES for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

INCHI for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

Structure for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)

3D Structure for CFc000239672 ((3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroperoxy-5-hydroxyheptanoic acid)