[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone

C33H38BrN5O — CID 124835719

About [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone

[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone (PubChem CID 124835719) has the molecular formula C33H38BrN5O and a molecular weight of 600.61 g/mol. Its IUPAC name is [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
• PubChem CID: 124835719
• Molecular Formula: C33H38BrN5O
• Molecular Weight: 600.61 g/mol
• Exact Mass: 599.23
• IUPAC Name: [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
• SMILES: CC(C)c1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4-c4ccc(Br)cc4)C3)CC2)cc1
• InChI: InChI=1S/C33H38BrN5O/c1-24(2)25-9-13-28(14-10-25)37-18-20-38(21-19-37)33(40)26-6-5-17-36(22-26)23-32-35-30-7-3-4-8-31(30)39(32)29-15-11-27(34)12-16-29/h3-4,7-16,24,26H,5-6,17-23H2,1-2H3/t26-/m1/s1
• InChIKey: GDSLOORRTAEJLM-AREMUKBSSA-N
• XLogP: 6.47
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	6.47
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 [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone (CID 124835719) is [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone is CC(C)c1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4-c4ccc(Br)cc4)C3)CC2)cc1.

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

The InChIKey is GDSLOORRTAEJLM-AREMUKBSSA-N. The full InChI is InChI=1S/C33H38BrN5O/c1-24(2)25-9-13-28(14-10-25)37-18-20-38(21-19-37)33(40)26-6-5-17-36(22-26)23-32-35-30-7-3-4-8-31(30)39(32)29-15-11-27(34)12-16-29/h3-4,7-16,24,26H,5-6,17-23H2,1-2H3/t26-/m1/s1.

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

[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 600.61 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 124835719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).