[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C32H33ClF3N5O — CID 124794142

About [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 124794142) has the molecular formula C32H33ClF3N5O and a molecular weight of 596.10 g/mol. Its IUPAC name is [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 124794142
• Molecular Formula: C32H33ClF3N5O
• Molecular Weight: 596.10 g/mol
• Exact Mass: 595.23
• IUPAC Name: [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: O=C([C@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H33ClF3N5O/c33-25-13-11-23(12-14-25)20-41-29-10-4-2-8-27(29)37-30(41)22-38-15-5-6-24(21-38)31(42)40-18-16-39(17-19-40)28-9-3-1-7-26(28)32(34,35)36/h1-4,7-14,24H,5-6,15-22H2/t24-/m0/s1
• InChIKey: QIBNJGTUTNXQHB-DEOSSOPVSA-N
• XLogP: 6.32
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.10
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 124794142) is [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C([C@H]1CCCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccc2C(F)(F)F)CC1.

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

The InChIKey is QIBNJGTUTNXQHB-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H33ClF3N5O/c33-25-13-11-23(12-14-25)20-41-29-10-4-2-8-27(29)37-30(41)22-38-15-5-6-24(21-38)31(42)40-18-16-39(17-19-40)28-9-3-1-7-26(28)32(34,35)36/h1-4,7-14,24H,5-6,15-22H2/t24-/m0/s1.

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

[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 596.10 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 124794142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).