ChemFOnt: Showing chemical card for Vicriviroc carboxylic acid (CFc000041621)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:42 UTC

Chemfont ID

CFc000041621

Molecule Identification

Common Name

Vicriviroc carboxylic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2S)-4-[1-(4,6-Dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate	Generator

Chemical Formula

C₂₇H₃₄F₃N₅O₃

Average Molecular Weight

533.5858

Monoisotopic Molecular Weight

533.261374594

IUPAC Name

2-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

Traditional Name

[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl][4-(trifluoromethyl)phenyl]acetic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1CN(CCN1C(C(O)=O)C1=CC=C(C=C1)C(F)(F)F)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C

InChI Identifier

InChI=1S/C27H34F3N5O3/c1-17-15-34(13-14-35(17)23(25(37)38)20-5-7-21(8-6-20)27(28,29)30)26(4)9-11-33(12-10-26)24(36)22-18(2)31-16-32-19(22)3/h5-8,16-17,23H,9-15H2,1-4H3,(H,37,38)/t17-,23?/m0/s1

InChI Key

MBIPBXMGYUYGFC-NVHKAFQKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Trifluoromethylbenzene
N-acyl-piperidine
Pyrimidine-5-carboxylic acid or derivatives
4-aminopiperidine
N-alkylpiperazine
Aralkylamine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Piperidine
Pyrimidine
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organohalogen compound
Organopnictogen compound
Organofluoride
Alkyl halide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Alkyl fluoride
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
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 (HMDB: HMDB0061202)

Organ

Kidney (HMDB: HMDB0061202)
Liver (HMDB: HMDB0061202)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061202)

Cellular substructure

Cytoplasm (HMDB: HMDB0061202)

Source

Endogenous

Endogenous (HMDB: HMDB0061202)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	2.76	ALOGPS
logP	-0.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.75 m³·mol⁻¹	ChemAxon
Polarizability	54.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0061202

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Vicriviroc carboxylic acid (CFc000041621)

MOL for CFc000041621 (Vicriviroc carboxylic acid)

3D MOL for CFc000041621 (Vicriviroc carboxylic acid)

3D SDF for CFc000041621 (Vicriviroc carboxylic acid)

3D-SDF for CFc000041621 (Vicriviroc carboxylic acid)

PDB for CFc000041621 (Vicriviroc carboxylic acid)

3D PDB for CFc000041621 (Vicriviroc carboxylic acid)

SMILES for CFc000041621 (Vicriviroc carboxylic acid)

INCHI for CFc000041621 (Vicriviroc carboxylic acid)

Structure for CFc000041621 (Vicriviroc carboxylic acid)

3D Structure for CFc000041621 (Vicriviroc carboxylic acid)