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

C33H36F3N5O2 — CID 124795518

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

[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 124795518) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is [(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 124795518
• Molecular Formula: C33H36F3N5O2
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.28
• IUPAC Name: [(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(Cn2c(CN3CCC[C@H](C(=O)N4CCN(c5ccccc5C(F)(F)F)CC4)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C33H36F3N5O2/c1-43-26-14-12-24(13-15-26)21-41-30-11-5-3-9-28(30)37-31(41)23-38-16-6-7-25(22-38)32(42)40-19-17-39(18-20-40)29-10-4-2-8-27(29)33(34,35)36/h2-5,8-15,25H,6-7,16-23H2,1H3/t25-/m0/s1
• InChIKey: JBZHCTYZANZDCZ-VWLOTQADSA-N
• XLogP: 5.67
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 124795518) is [(3S)-1-[[1-[(4-methoxyphenyl)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-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccc(Cn2c(CN3CCC[C@H](C(=O)N4CCN(c5ccccc5C(F)(F)F)CC4)C3)nc3ccccc32)cc1.

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

The InChIKey is JBZHCTYZANZDCZ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-43-26-14-12-24(13-15-26)21-41-30-11-5-3-9-28(30)37-31(41)23-38-16-6-7-25(22-38)32(42)40-19-17-39(18-20-40)29-10-4-2-8-27(29)33(34,35)36/h2-5,8-15,25H,6-7,16-23H2,1H3/t25-/m0/s1.

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

[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 591.68 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 124795518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).