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

C29H31ClN4O2 — CID 124799226

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

(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 124799226) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 124799226
• Molecular Formula: C29H31ClN4O2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.21
• IUPAC Name: (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C29H31ClN4O2/c1-36-25-14-10-21(11-15-25)17-31-29(35)23-5-4-16-33(19-23)20-28-32-26-6-2-3-7-27(26)34(28)18-22-8-12-24(30)13-9-22/h2-3,6-15,23H,4-5,16-20H2,1H3,(H,31,35)/t23-/m0/s1
• InChIKey: XUDAYJMTMXPOLY-QHCPKHFHSA-N
• XLogP: 5.28
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide (CID 124799226) is (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is XUDAYJMTMXPOLY-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-36-25-14-10-21(11-15-25)17-31-29(35)23-5-4-16-33(19-23)20-28-32-26-6-2-3-7-27(26)34(28)18-22-8-12-24(30)13-9-22/h2-3,6-15,23H,4-5,16-20H2,1H3,(H,31,35)/t23-/m0/s1.

What are the key properties of (3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 503.05 g/mol, XLogP of 5.28, 8 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-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124799226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).