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

C26H23BrF2N4O — CID 124785717

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

(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide (PubChem CID 124785717) has the molecular formula C26H23BrF2N4O and a molecular weight of 525.40 g/mol. Its IUPAC name is (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
• PubChem CID: 124785717
• Molecular Formula: C26H23BrF2N4O
• Molecular Weight: 525.40 g/mol
• Exact Mass: 524.10
• IUPAC Name: (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1
• InChI: InChI=1S/C26H23BrF2N4O/c27-18-6-3-7-20(13-18)33-24-9-2-1-8-23(24)30-25(33)16-32-12-4-5-17(15-32)26(34)31-22-11-10-19(28)14-21(22)29/h1-3,6-11,13-14,17H,4-5,12,15-16H2,(H,31,34)/t17-/m0/s1
• InChIKey: HYZDJZNAWVBNPJ-KRWDZBQOSA-N
• XLogP: 5.92
• 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	525.40
LogP ≤ 5	5.92
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-(2,4-difluorophenyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide (CID 124785717) is (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide is O=C(Nc1ccc(F)cc1F)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1.

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

The InChIKey is HYZDJZNAWVBNPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23BrF2N4O/c27-18-6-3-7-20(13-18)33-24-9-2-1-8-23(24)30-25(33)16-32-12-4-5-17(15-32)26(34)31-22-11-10-19(28)14-21(22)29/h1-3,6-11,13-14,17H,4-5,12,15-16H2,(H,31,34)/t17-/m0/s1.

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

(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-(2,4-difluorophenyl)piperidine-3-carboxamide has a molecular weight of 525.40 g/mol, XLogP of 5.92, 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-(2,4-difluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124785717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).