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

C28H29ClN4O2 — CID 124818396

IUPAC(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C28H29ClN4O2/c1-35-26-11-5-3-9-24(26)31-28(34)21-7-6-16-32(18-21)19-27-30-23-8-2-4-10-25(23)33(27)17-20-12-14-22(29)15-13-20/h2-5,8-15,21H,6-7,16-19H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyKZBYDGVGKULMDU-NRFANRHFSA-N
MW489.02 g/mol
LogP5.60
Rot. Bonds7

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

(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 124818396) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
PubChem CID124818396
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C28H29ClN4O2/c1-35-26-11-5-3-9-24(26)31-28(34)21-7-6-16-32(18-21)19-27-30-23-8-2-4-10-25(23)33(27)17-20-12-14-22(29)15-13-20/h2-5,8-15,21H,6-7,16-19H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyKZBYDGVGKULMDU-NRFANRHFSA-N
XLogP5.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 124818397
(3R)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 124835412
(3S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 92851241
(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 124799226
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 124798481
(3R)-N-(3-chloro-4-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124799324
(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 124805025
(3R)-N-(2,5-dimethylphenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-3-carboxamide
CID 124893566
(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 124805141
(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-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 93490919

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide (CID 124818396) is (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide is COc1ccccc1NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
The InChIKey is KZBYDGVGKULMDU-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-35-26-11-5-3-9-24(26)31-28(34)21-7-6-16-32(18-21)19-27-30-23-8-2-4-10-25(23)33(27)17-20-12-14-22(29)15-13-20/h2-5,8-15,21H,6-7,16-19H2,1H3,(H,31,34)/t21-/m0/s1.
What are the key properties of (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124818396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).