(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide

C29H31ClN4O — CID 124835412

IUPAC(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
SMILESCCc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C29H31ClN4O/c1-2-22-8-3-4-10-25(22)32-29(35)23-9-7-17-33(19-23)20-28-31-26-11-5-6-12-27(26)34(28)18-21-13-15-24(30)16-14-21/h3-6,8,10-16,23H,2,7,9,17-20H2,1H3,(H,32,35)/t23-/m1/s1
InChIKeySRWCHQWPDLWBAN-HSZRJFAPSA-N
MW487.05 g/mol
LogP6.15
Rot. Bonds7

About (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide

(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide (PubChem CID 124835412) has the molecular formula C29H31ClN4O and a molecular weight of 487.05 g/mol. Its IUPAC name is (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
PubChem CID124835412
Molecular FormulaC29H31ClN4O
Molecular Weight487.05 g/mol
Exact Mass486.22
IUPAC Name(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
SMILESCCc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C29H31ClN4O/c1-2-22-8-3-4-10-25(22)32-29(35)23-9-7-17-33(19-23)20-28-31-26-11-5-6-12-27(26)34(28)18-21-13-15-24(30)16-14-21/h3-6,8,10-16,23H,2,7,9,17-20H2,1H3,(H,32,35)/t23-/m1/s1
InChIKeySRWCHQWPDLWBAN-HSZRJFAPSA-N
XLogP6.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 124818396
(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 124818397
(3S)-N-(4-chlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124831312
(3S)-N-(2,5-dichlorophenyl)-1-[(1-ethylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124830402
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124798481
(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 124799226
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-propylphenyl)piperidine-3-carboxamide
CID 124785350
(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124799324
(3S)-1-benzyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 93490464
(3R)-N-(2,5-dimethylphenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124893566
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 124805025
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124831148

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide (CID 124835412) is (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide is CCc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide?
The InChIKey is SRWCHQWPDLWBAN-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31ClN4O/c1-2-22-8-3-4-10-25(22)32-29(35)23-9-7-17-33(19-23)20-28-31-26-11-5-6-12-27(26)34(28)18-21-13-15-24(30)16-14-21/h3-6,8,10-16,23H,2,7,9,17-20H2,1H3,(H,32,35)/t23-/m1/s1.
What are the key properties of (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide?
(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide has a molecular weight of 487.05 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124835412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).