(3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

C19H18F3N3O3 — CID 134278304

IUPAC(3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C[C@@H]1c1ccccc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)14-7-4-9-23-16(14)17(26)24-15-8-10-25(18(27)28)11-13(15)12-5-2-1-3-6-12/h1-7,9,13,15H,8,10-11H2,(H,24,26)(H,27,28)/t13-,15-/m1/s1
InChIKeyPYECAHMUPBLHGK-UKRRQHHQSA-N
MW393.37 g/mol
LogP3.37
Rot. Bonds3

About (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

(3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 134278304) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID134278304
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name(3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C[C@@H]1c1ccccc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)14-7-4-9-23-16(14)17(26)24-15-8-10-25(18(27)28)11-13(15)12-5-2-1-3-6-12/h1-7,9,13,15H,8,10-11H2,(H,24,26)(H,27,28)/t13-,15-/m1/s1
InChIKeyPYECAHMUPBLHGK-UKRRQHHQSA-N
XLogP3.37
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-1-(5,6-dimethoxypyridine-2-carbonyl)-3-phenylpiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
CID 134278928
(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 134607361
2,2-dimethyl-N-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402091
tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 160522001
(3-anilinopyrrolidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 136519872
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate
CID 75440536
4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68938402
tert-butyl (3R,4R)-3-phenyl-4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
CID 90717717
5-methyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]-1,3-oxazole-4-carboxamide
CID 134278412
4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
CID 87626821
N-[(3S,4R)-1-(8-methoxyquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134278487

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 134278304) is (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid is O=C(N[C@@H]1CCN(C(=O)O)C[C@@H]1c1ccccc1)c1ncccc1C(F)(F)F.
What is the InChIKey of (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is PYECAHMUPBLHGK-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)14-7-4-9-23-16(14)17(26)24-15-8-10-25(18(27)28)11-13(15)12-5-2-1-3-6-12/h1-7,9,13,15H,8,10-11H2,(H,24,26)(H,27,28)/t13-,15-/m1/s1.
What are the key properties of (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
(3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 393.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 134278304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).