1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

C17H20F4N2O3 — CID 122121363

IUPAC1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C17H20F4N2O3/c1-10-4-12(16(25)26)8-23(7-10)9-15(24)22-6-11-2-3-13(18)5-14(11)17(19,20)21/h2-3,5,10,12H,4,6-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyQPOUWCHJGFFLOZ-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121363) has the molecular formula C17H20F4N2O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121363
Molecular FormulaC17H20F4N2O3
Molecular Weight376.35 g/mol
Exact Mass376.14
IUPAC Name1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C17H20F4N2O3/c1-10-4-12(16(25)26)8-23(7-10)9-15(24)22-6-11-2-3-13(18)5-14(11)17(19,20)21/h2-3,5,10,12H,4,6-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyQPOUWCHJGFFLOZ-UHFFFAOYSA-N
XLogP2.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic 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

2-(1-(2-Methylbenzyl)-3-oxopiperazin-2-yl)acetic acid
CID 2990297
(2S)-2-amino-5-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoic acid
CID 122177346
(3r)-1-{2-[(4-Fluorobenzoyl)amino]ethyl}piperidine-3-carboxylic acid
CID 69451512
8-{2-[(2-Methylbenzyl)amino]-2-oxoethyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72938150
1-[2-[[1-(4-Fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908507
(4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid
CID 127021407
2-[6-(4-Fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid
CID 22037156
(3S,6S)-4-(4-fluoro-2-(trifluoromethyl)benzyl)-3,6-diisobutylpiperazin-2-one
CID 60142234
N,N-diethyl-2-phenyl-2-piperazin-1-ylacetamide;2,2,2-trifluoroacetic acid
CID 66663823
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid
CID 68798337
4-[(4-Fluorophenyl)methyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]piperazine-2-carboxylic acid
CID 68798342
2-(Propan-2-ylcarbamoyl)-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 69022858

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (CID 122121363) is 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is QPOUWCHJGFFLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N2O3/c1-10-4-12(16(25)26)8-23(7-10)9-15(24)22-6-11-2-3-13(18)5-14(11)17(19,20)21/h2-3,5,10,12H,4,6-9H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 376.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).