[4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate

C58H54F4N4O3 — CID 91451650

About [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate

[4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate (PubChem CID 91451650) has the molecular formula C58H54F4N4O3 and a molecular weight of 931.09 g/mol. Its IUPAC name is [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate.

Molecular Properties

• Compound Name: [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate
• PubChem CID: 91451650
• Molecular Formula: C58H54F4N4O3
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.41
• IUPAC Name: [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate
• SMILES: O=C(OC(=O)c1ccc(CCC(C2CCCCC2)n2c(-c3ccccc3)nc3cc(F)c(F)cc32)cc1)c1ccc(CCC(C2CCCCC2)n2c(-c3ccccc3)nc3cc(F)c(F)cc32)cc1
• InChI: InChI=1S/C58H54F4N4O3/c59-45-33-49-53(35-47(45)61)65(55(63-49)41-17-9-3-10-18-41)51(39-13-5-1-6-14-39)31-25-37-21-27-43(28-22-37)57(67)69-58(68)44-29-23-38(24-30-44)26-32-52(40-15-7-2-8-16-40)66-54-36-48(62)46(60)34-50(54)64-56(66)42-19-11-4-12-20-42/h3-4,9-12,17-24,27-30,33-36,39-40,51-52H,1-2,5-8,13-16,25-26,31-32H2
• InChIKey: POFIIFMGDRQVHM-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 79.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate?

The IUPAC name of [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate (CID 91451650) is [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate.

What is the SMILES notation for [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate?

The canonical SMILES for [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate is O=C(OC(=O)c1ccc(CCC(C2CCCCC2)n2c(-c3ccccc3)nc3cc(F)c(F)cc32)cc1)c1ccc(CCC(C2CCCCC2)n2c(-c3ccccc3)nc3cc(F)c(F)cc32)cc1.

What is the InChIKey of [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate?

The InChIKey is POFIIFMGDRQVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F4N4O3/c59-45-33-49-53(35-47(45)61)65(55(63-49)41-17-9-3-10-18-41)51(39-13-5-1-6-14-39)31-25-37-21-27-43(28-22-37)57(67)69-58(68)44-29-23-38(24-30-44)26-32-52(40-15-7-2-8-16-40)66-54-36-48(62)46(60)34-50(54)64-56(66)42-19-11-4-12-20-42/h3-4,9-12,17-24,27-30,33-36,39-40,51-52H,1-2,5-8,13-16,25-26,31-32H2.

What are the key properties of [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate?

[4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate has a molecular weight of 931.09 g/mol, XLogP of 14.78, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoyl] 4-[3-cyclohexyl-3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propyl]benzoate is sourced from PubChem (CID 91451650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).