2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid

C17H16F4N2O4 — CID 174656853

IUPAC2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2cc(=O)[nH]o2)CC1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C17H16F4N2O4/c18-12-5-9(1-2-11(12)17(19,20)21)13-6-10(14-7-15(24)22-27-14)3-4-23(13)8-16(25)26/h1-2,5,7,10,13H,3-4,6,8H2,(H,22,24)(H,25,26)
InChIKeyNEMIPKOGKGOQJP-UHFFFAOYSA-N
MW388.32 g/mol
LogP3.13
Rot. Bonds4

About 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid

2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid (PubChem CID 174656853) has the molecular formula C17H16F4N2O4 and a molecular weight of 388.32 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid
PubChem CID174656853
Molecular FormulaC17H16F4N2O4
Molecular Weight388.32 g/mol
Exact Mass388.10
IUPAC Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2cc(=O)[nH]o2)CC1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C17H16F4N2O4/c18-12-5-9(1-2-11(12)17(19,20)21)13-6-10(14-7-15(24)22-27-14)3-4-23(13)8-16(25)26/h1-2,5,7,10,13H,3-4,6,8H2,(H,22,24)(H,25,26)
InChIKeyNEMIPKOGKGOQJP-UHFFFAOYSA-N
XLogP3.13
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 141283127
5-[(2S,4S)-2-(3,4-difluorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 123176236
(2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283139
(2R,4R)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283089
5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732386
(2R,4S)-2-(2,4-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283094
2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 66731603
methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 131730423
(2S,4R)-2-[(2,6-difluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283137
(2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283100
acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174722974
(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283158

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid (CID 174656853) is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid is O=C(O)CN1CCC(c2cc(=O)[nH]o2)CC1c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid?
The InChIKey is NEMIPKOGKGOQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O4/c18-12-5-9(1-2-11(12)17(19,20)21)13-6-10(14-7-15(24)22-27-14)3-4-23(13)8-16(25)26/h1-2,5,7,10,13H,3-4,6,8H2,(H,22,24)(H,25,26).
What are the key properties of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid?
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid has a molecular weight of 388.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 174656853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).