5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid

C17H21F3N2O3 — CID 122121679

IUPAC5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(C)C(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H21F3N2O3/c1-10-7-12(16(24)25)9-22(8-10)11(2)15(23)21-14-5-3-13(4-6-14)17(18,19)20/h3-6,10-12H,7-9H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyBDTLPTZGKMAHPT-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.08
Rot. Bonds4

About 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid

5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid (PubChem CID 122121679) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid
PubChem CID122121679
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(C)C(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H21F3N2O3/c1-10-7-12(16(24)25)9-22(8-10)11(2)15(23)21-14-5-3-13(4-6-14)17(18,19)20/h3-6,10-12H,7-9H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyBDTLPTZGKMAHPT-UHFFFAOYSA-N
XLogP3.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121672
(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-phenylpropanamide
CID 100844501
1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121558
(2R)-N-(4-chlorophenyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 98319058
1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121543
N-(3,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 24506608
2-[4-(1-hydroxyethyl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 111114019
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
2-(2,5-dioxopyrrolidin-1-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 127043901
1-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121551
(2S)-2-[4-(2-methylphenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8725348

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid (CID 122121679) is 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(C)C(=O)Nc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid?
The InChIKey is BDTLPTZGKMAHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-10-7-12(16(24)25)9-22(8-10)11(2)15(23)21-14-5-3-13(4-6-14)17(18,19)20/h3-6,10-12H,7-9H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid?
5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122121679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).