[2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid

C40H46F3N3O6 — CID 67692148

About [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid

[2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid (PubChem CID 67692148) has the molecular formula C40H46F3N3O6 and a molecular weight of 721.82 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
• PubChem CID: 67692148
• Molecular Formula: C40H46F3N3O6
• Molecular Weight: 721.82 g/mol
• Exact Mass: 721.33
• IUPAC Name: [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
• SMILES: CCCCc1nc2ccc(NC(=O)C3CCC(C4CCCCC4)CC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H45N3O4.C2HF3O2/c1-2-3-13-36-40-33-23-22-31(39-37(42)30-20-18-28(19-21-30)27-9-5-4-6-10-27)24-34(33)41(36)25-26-14-16-29(17-15-26)32-11-7-8-12-35(32)45-38(43)44;3-2(4,5)1(6)7/h7-8,11-12,14-17,22-24,27-28,30H,2-6,9-10,13,18-21,25H2,1H3,(H,39,42)(H,43,44);(H,6,7)
• InChIKey: JWMVTSQZUASLCL-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.82
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid (CID 67692148) is [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid is CCCCc1nc2ccc(NC(=O)C3CCC(C4CCCCC4)CC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid?

The InChIKey is JWMVTSQZUASLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O4.C2HF3O2/c1-2-3-13-36-40-33-23-22-31(39-37(42)30-20-18-28(19-21-30)27-9-5-4-6-10-27)24-34(33)41(36)25-26-14-16-29(17-15-26)32-11-7-8-12-35(32)45-38(43)44;3-2(4,5)1(6)7/h7-8,11-12,14-17,22-24,27-28,30H,2-6,9-10,13,18-21,25H2,1H3,(H,39,42)(H,43,44);(H,6,7).

What are the key properties of [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid?

[2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid has a molecular weight of 721.82 g/mol, XLogP of 10.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67692148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).