(3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide

C21H23ClN2O4 — CID 94082311

IUPAC(3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3Cl)C2)cc(OC)c1
InChIInChI=1S/C21H23ClN2O4/c1-27-16-10-15(11-17(12-16)28-2)23-20(25)14-6-5-9-24(13-14)21(26)18-7-3-4-8-19(18)22/h3-4,7-8,10-12,14H,5-6,9,13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeySSIRKLMKBZBMJZ-AWEZNQCLSA-N
MW402.88 g/mol
LogP3.85
Rot. Bonds5

About (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide

(3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide (PubChem CID 94082311) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
PubChem CID94082311
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3Cl)C2)cc(OC)c1
InChIInChI=1S/C21H23ClN2O4/c1-27-16-10-15(11-17(12-16)28-2)23-20(25)14-6-5-9-24(13-14)21(26)18-7-3-4-8-19(18)22/h3-4,7-8,10-12,14H,5-6,9,13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeySSIRKLMKBZBMJZ-AWEZNQCLSA-N
XLogP3.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethoxybenzoyl)-N-phenylpiperidine-3-carboxamide
CID 18124202
(3R)-1-(2-chlorobenzoyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082337
(3S)-N-(3,5-dimethoxyphenyl)-1-(1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 41129492
1-(2-methylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17395315
1-(2-chlorobenzoyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813036
(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 94082313
N-(3,5-difluorophenyl)-1-(4-methoxynaphthalene-1-carbonyl)piperidine-3-carboxamide
CID 42923438
(3S)-1-(7-methoxy-2-methylquinoline-3-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 27746161
(3R)-N-(2-chlorophenyl)-3-(3,5-dimethoxyanilino)piperidine-1-carboxamide
CID 96542823
(3R)-1-(4-methoxynaphthalene-1-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 25493135
(3S)-N-(3-tert-butylphenyl)-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxamide
CID 126604020
(3S)-N-(6-chloro-3-pyridinyl)-1-(4-methoxynaphthalene-1-carbonyl)piperidine-3-carboxamide
CID 97000078

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide (CID 94082311) is (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide is COc1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3Cl)C2)cc(OC)c1.
What is the InChIKey of (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide?
The InChIKey is SSIRKLMKBZBMJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-27-16-10-15(11-17(12-16)28-2)23-20(25)14-6-5-9-24(13-14)21(26)18-7-3-4-8-19(18)22/h3-4,7-8,10-12,14H,5-6,9,13H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide?
(3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chlorobenzoyl)-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 94082311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).