4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide

C35H31Cl2FN4O3S — CID 126616619

About 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide

4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide (PubChem CID 126616619) has the molecular formula C35H31Cl2FN4O3S and a molecular weight of 677.63 g/mol. Its IUPAC name is 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
• PubChem CID: 126616619
• Molecular Formula: C35H31Cl2FN4O3S
• Molecular Weight: 677.63 g/mol
• Exact Mass: 676.15
• IUPAC Name: 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
• SMILES: NC(=O)c1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1F
• InChI: InChI=1S/C35H31Cl2FN4O3S/c36-25-8-3-21(4-9-25)33(22-5-10-26(37)11-6-22)24-7-14-31-32(19-24)42(35(40-31)23-1-2-23)27-15-17-41(18-16-27)46(44,45)28-12-13-29(34(39)43)30(38)20-28/h3-14,19-20,23,27,33H,1-2,15-18H2,(H2,39,43)
• InChIKey: PSIDZEMKORVQFR-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 98.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.63
LogP ≤ 5	7.66
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 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide?

The IUPAC name of 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide (CID 126616619) is 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide.

What is the SMILES notation for 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide?

The canonical SMILES for 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide is NC(=O)c1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1F.

What is the InChIKey of 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide?

The InChIKey is PSIDZEMKORVQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2FN4O3S/c36-25-8-3-21(4-9-25)33(22-5-10-26(37)11-6-22)24-7-14-31-32(19-24)42(35(40-31)23-1-2-23)27-15-17-41(18-16-27)46(44,45)28-12-13-29(34(39)43)30(38)20-28/h3-14,19-20,23,27,33H,1-2,15-18H2,(H2,39,43).

What are the key properties of 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide?

4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide has a molecular weight of 677.63 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 126616619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).