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

C28H29BrN4O — CID 124813415

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

(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 124813415) 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-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 124813415
• 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-[(4-methylphenyl)methyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)cc1
• InChI: InChI=1S/C28H29BrN4O/c1-20-11-13-21(14-12-20)17-30-28(34)22-6-5-15-32(18-22)19-27-31-25-9-2-3-10-26(25)33(27)24-8-4-7-23(29)16-24/h2-4,7-14,16,22H,5-6,15,17-19H2,1H3,(H,30,34)/t22-/m0/s1
• InChIKey: IKDJTOWLLYGFOD-QFIPXVFZSA-N
• XLogP: 5.62
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	5.62
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-[(4-methylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 124813415) is (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)cc1.

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

The InChIKey is IKDJTOWLLYGFOD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29BrN4O/c1-20-11-13-21(14-12-20)17-30-28(34)22-6-5-15-32(18-22)19-27-31-25-9-2-3-10-26(25)33(27)24-8-4-7-23(29)16-24/h2-4,7-14,16,22H,5-6,15,17-19H2,1H3,(H,30,34)/t22-/m0/s1.

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

(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 5.62, 6 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-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 124813415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).