(3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide

C21H20ClF3N2O2 — CID 94082301

IUPAC(3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20ClF3N2O2/c1-13-7-8-17(22)11-18(13)26-19(28)15-5-3-9-27(12-15)20(29)14-4-2-6-16(10-14)21(23,24)25/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H,26,28)/t15-/m0/s1
InChIKeyDITXQZVHQWSNDR-HNNXBMFYSA-N
MW424.85 g/mol
LogP5.16
Rot. Bonds3

About (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide

(3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide (PubChem CID 94082301) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
PubChem CID94082301
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name(3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20ClF3N2O2/c1-13-7-8-17(22)11-18(13)26-19(28)15-5-3-9-27(12-15)20(29)14-4-2-6-16(10-14)21(23,24)25/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H,26,28)/t15-/m0/s1
InChIKeyDITXQZVHQWSNDR-HNNXBMFYSA-N
XLogP5.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804308
N-(5-chloro-2-methylphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46650461
(3R)-1-[3-(trifluoromethyl)benzoyl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 94082199
(3S)-N-(5-chloro-2-methylphenyl)-1-(2-fluorobenzoyl)piperidine-3-carboxamide
CID 93069842
1-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 50804284
N-(3-ethylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804384
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
(3S)-1-(4-chlorobenzoyl)-N'-[3-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide
CID 95247853
(3R)-N-(4-chloro-2-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082776
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
N-(5-chloro-2-methylphenyl)-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
CID 90513744
1-(4-chlorobenzoyl)-N-(4-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 134062571

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide (CID 94082301) is (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide is Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide?
The InChIKey is DITXQZVHQWSNDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c1-13-7-8-17(22)11-18(13)26-19(28)15-5-3-9-27(12-15)20(29)14-4-2-6-16(10-14)21(23,24)25/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H,26,28)/t15-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide?
(3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide has a molecular weight of 424.85 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 94082301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).