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

C33H38BrN5O — CID 124914112

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

[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone (PubChem CID 124914112) has the molecular formula C33H38BrN5O and a molecular weight of 600.61 g/mol. Its IUPAC name is [(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone
• PubChem CID: 124914112
• Molecular Formula: C33H38BrN5O
• Molecular Weight: 600.61 g/mol
• Exact Mass: 599.23
• IUPAC Name: [(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone
• SMILES: CCCc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4-c4cccc(Br)c4)C3)CC2)cc1
• InChI: InChI=1S/C33H38BrN5O/c1-2-7-25-13-15-28(16-14-25)37-18-20-38(21-19-37)33(40)26-8-6-17-36(23-26)24-32-35-30-11-3-4-12-31(30)39(32)29-10-5-9-27(34)22-29/h3-5,9-16,22,26H,2,6-8,17-21,23-24H2,1H3/t26-/m0/s1
• InChIKey: OQJGNVHGCCEQBU-SANMLTNESA-N
• XLogP: 6.30
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	6.30
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-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone (CID 124914112) is [(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone is CCCc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4-c4cccc(Br)c4)C3)CC2)cc1.

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

The InChIKey is OQJGNVHGCCEQBU-SANMLTNESA-N. The full InChI is InChI=1S/C33H38BrN5O/c1-2-7-25-13-15-28(16-14-25)37-18-20-38(21-19-37)33(40)26-8-6-17-36(23-26)24-32-35-30-11-3-4-12-31(30)39(32)29-10-5-9-27(34)22-29/h3-5,9-16,22,26H,2,6-8,17-21,23-24H2,1H3/t26-/m0/s1.

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

[(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone has a molecular weight of 600.61 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124914112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).