(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

C28H29BrN4O — CID 124793174

About (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide

(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 124793174) has the molecular formula C28H29BrN4O and a molecular weight of 517.47 g/mol. Its IUPAC name is (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
• PubChem CID: 124793174
• Molecular Formula: C28H29BrN4O
• Molecular Weight: 517.47 g/mol
• Exact Mass: 516.15
• IUPAC Name: (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
• InChI: InChI=1S/C28H29BrN4O/c1-19-8-5-9-20(2)27(19)31-28(34)21-10-7-15-32(17-21)18-26-30-24-13-3-4-14-25(24)33(26)23-12-6-11-22(29)16-23/h3-6,8-9,11-14,16,21H,7,10,15,17-18H2,1-2H3,(H,31,34)/t21-/m0/s1
• InChIKey: FLEKPJOCEPAEQM-NRFANRHFSA-N
• XLogP: 6.26
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide (CID 124793174) is (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide is Cc1cccc(C)c1NC(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1.

What is the InChIKey of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?

The InChIKey is FLEKPJOCEPAEQM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29BrN4O/c1-19-8-5-9-20(2)27(19)31-28(34)21-10-7-15-32(17-21)18-26-30-24-13-3-4-14-25(24)33(26)23-12-6-11-22(29)16-23/h3-6,8-9,11-14,16,21H,7,10,15,17-18H2,1-2H3,(H,31,34)/t21-/m0/s1.

What are the key properties of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide?

(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124793174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).