ChemFOnt: Showing chemical card for [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid (CFc000237869)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:36 UTC

Chemfont ID

CFc000237869

Molecule Identification

Common Name

[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid

Definition

[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid, also known as N-(4,4-difluoro-1-hydroxy-1-phenyl-4-phosphonobutan-2-yl)hexadecanimidate, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonate	Generator
N-(4,4-Difluoro-1-hydroxy-1-phenyl-4-phosphonobutan-2-yl)hexadecanimidate	HMDB

Chemical Formula

C₂₆H₄₄F₂NO₅P

Average Molecular Weight

519.611

Monoisotopic Molecular Weight

519.292516845

IUPAC Name

(1,1-difluoro-3-hexadecanamido-4-hydroxy-4-phenylbutyl)phosphonic acid

Traditional Name

1,1-difluoro-3-hexadecanamido-4-hydroxy-4-phenylbutylphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(O)(O)=O)C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H44F2NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)29-23(21-26(27,28)35(32,33)34)25(31)22-18-15-14-16-19-22/h14-16,18-19,23,25,31H,2-13,17,20-21H2,1H3,(H,29,30)(H2,32,33,34)

InChI Key

KQPGDBVGEXAZAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Organophosphonic acid derivative
Organophosphonic acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0005 g/L	ALOGPS
logP	4.81	ALOGPS
logP	5.99	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	0.58	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	134.7 m³·mol⁻¹	ChemAxon
Polarizability	57.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0258345

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

73087421

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid (CFc000237869)

MOL for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D MOL for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D SDF for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D-SDF for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

PDB for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D PDB for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

SMILES for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

INCHI for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

Structure for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)

3D Structure for CFc000237869 ([(3R,4S)-1,1-Difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid)