ChemFOnt: Showing chemical card for 5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid (CFc000235802)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:48 UTC

Chemfont ID

CFc000235802

Molecule Identification

Common Name

5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid

Definition

5-({[(pyridin-3-yl)[3-(trifluoromethyl)phenyl]methylidene]amino}oxy)pentanoic acid belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on 5-({[(pyridin-3-yl)[3-(trifluoromethyl)phenyl]methylidene]amino}oxy)pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-({[(pyridin-3-yl)[3-(trifluoromethyl)phenyl]methylidene]amino}oxy)pentanoate	Generator

Chemical Formula

C₁₈H₁₇F₃N₂O₃

Average Molecular Weight

366.34

Monoisotopic Molecular Weight

366.119126904

IUPAC Name

5-({[(pyridin-3-yl)[3-(trifluoromethyl)phenyl]methylidene]amino}oxy)pentanoic acid

Traditional Name

5-[({pyridin-3-yl[3-(trifluoromethyl)phenyl]methylidene}amino)oxy]pentanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCON=C(C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)

InChI Key

GLLPUTYLZIKEGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Pyridine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Alkyl fluoride
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
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	0.0084 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.13	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	4.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	88.89 m³·mol⁻¹	ChemAxon
Polarizability	34.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256278

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20482088

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 5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid (CFc000235802)

MOL for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)

3D MOL for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)

3D SDF for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)

3D-SDF for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)

PDB for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)

3D PDB for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)

SMILES for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)

INCHI for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)

Structure for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)

3D Structure for CFc000235802 (5-[[Pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid)