[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone

C32H36BrN5O — CID 124818490

About [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone

[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 124818490) has the molecular formula C32H36BrN5O and a molecular weight of 586.58 g/mol. Its IUPAC name is [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
• PubChem CID: 124818490
• Molecular Formula: C32H36BrN5O
• Molecular Weight: 586.58 g/mol
• Exact Mass: 585.21
• IUPAC Name: [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4-c4ccc(Br)cc4)C3)CC2)cc1C
• InChI: InChI=1S/C32H36BrN5O/c1-23-9-12-28(20-24(23)2)36-16-18-37(19-17-36)32(39)25-6-5-15-35(21-25)22-31-34-29-7-3-4-8-30(29)38(31)27-13-10-26(33)11-14-27/h3-4,7-14,20,25H,5-6,15-19,21-22H2,1-2H3/t25-/m0/s1
• InChIKey: BPFBNZZXKCDZEN-VWLOTQADSA-N
• XLogP: 5.97
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone (CID 124818490) is [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4-c4ccc(Br)cc4)C3)CC2)cc1C.

What is the InChIKey of [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?

The InChIKey is BPFBNZZXKCDZEN-VWLOTQADSA-N. The full InChI is InChI=1S/C32H36BrN5O/c1-23-9-12-28(20-24(23)2)36-16-18-37(19-17-36)32(39)25-6-5-15-35(21-25)22-31-34-29-7-3-4-8-30(29)38(31)27-13-10-26(33)11-14-27/h3-4,7-14,20,25H,5-6,15-19,21-22H2,1-2H3/t25-/m0/s1.

What are the key properties of [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?

[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 586.58 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124818490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).