6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid

C33H31Cl2F6N3O4S — CID 126616155

About 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid

6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 126616155) has the molecular formula C33H31Cl2F6N3O4S and a molecular weight of 750.59 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid
• PubChem CID: 126616155
• Molecular Formula: C33H31Cl2F6N3O4S
• Molecular Weight: 750.59 g/mol
• Exact Mass: 749.13
• IUPAC Name: 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(N1CCC(Cn2c(C3CCC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1)C(F)(F)F
• InChI: InChI=1S/C31H30Cl2F3N3O2S.C2HF3O2/c32-25-9-4-21(5-10-25)29(22-6-11-26(33)12-7-22)24-8-13-27-28(18-24)39(30(37-27)23-2-1-3-23)19-20-14-16-38(17-15-20)42(40,41)31(34,35)36;3-2(4,5)1(6)7/h4-13,18,20,23,29H,1-3,14-17,19H2;(H,6,7)
• InChIKey: OEBOWEXGIISHBF-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.59
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid (CID 126616155) is 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(N1CCC(Cn2c(C3CCC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1)C(F)(F)F.

What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid?

The InChIKey is OEBOWEXGIISHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F3N3O2S.C2HF3O2/c32-25-9-4-21(5-10-25)29(22-6-11-26(33)12-7-22)24-8-13-27-28(18-24)39(30(37-27)23-2-1-3-23)19-20-14-16-38(17-15-20)42(40,41)31(34,35)36;3-2(4,5)1(6)7/h4-13,18,20,23,29H,1-3,14-17,19H2;(H,6,7).

What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid?

6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 750.59 g/mol, XLogP of 8.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126616155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).