3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid

C37H33Cl2F3N4O5S — CID 126616151

About 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid

3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 126616151) has the molecular formula C37H33Cl2F3N4O5S and a molecular weight of 773.66 g/mol. Its IUPAC name is 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 126616151
• Molecular Formula: C37H33Cl2F3N4O5S
• Molecular Weight: 773.66 g/mol
• Exact Mass: 772.15
• IUPAC Name: 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)c1cccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H32Cl2N4O3S.C2HF3O2/c36-27-11-6-22(7-12-27)33(23-8-13-28(37)14-9-23)25-10-15-31-32(21-25)41(35(39-31)24-4-5-24)29-16-18-40(19-17-29)45(43,44)30-3-1-2-26(20-30)34(38)42;3-2(4,5)1(6)7/h1-3,6-15,20-21,24,29,33H,4-5,16-19H2,(H2,38,42);(H,6,7)
• InChIKey: HASITFPOZULEPX-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 135.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.66
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid (CID 126616151) is 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is HASITFPOZULEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O3S.C2HF3O2/c36-27-11-6-22(7-12-27)33(23-8-13-28(37)14-9-23)25-10-15-31-32(21-25)41(35(39-31)24-4-5-24)29-16-18-40(19-17-29)45(43,44)30-3-1-2-26(20-30)34(38)42;3-2(4,5)1(6)7/h1-3,6-15,20-21,24,29,33H,4-5,16-19H2,(H2,38,42);(H,6,7).

What are the key properties of 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid?

3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 773.66 g/mol, XLogP of 8.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126616151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).