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

C40H46F3N3O5 — CID 67771492

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

2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67771492) has the molecular formula C40H46F3N3O5 and a molecular weight of 705.82 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67771492
• Molecular Formula: C40H46F3N3O5
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.34
• IUPAC Name: 2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCc1nc2ccc(NC(=O)C3CCC(C4CCCCC4)CC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H45N3O3.C2HF3O2/c1-2-3-13-36-40-34-23-22-31(39-37(42)30-20-18-28(19-21-30)27-9-5-4-6-10-27)24-35(34)41(36)25-26-14-16-29(17-15-26)32-11-7-8-12-33(32)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: JYLIVOVIBFWHQB-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67771492) is 2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCc1nc2ccc(NC(=O)C3CCC(C4CCCCC4)CC3)cc2n1Cc1ccc(-c2ccccc2C(=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]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JYLIVOVIBFWHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O3.C2HF3O2/c1-2-3-13-36-40-34-23-22-31(39-37(42)30-20-18-28(19-21-30)27-9-5-4-6-10-27)24-35(34)41(36)25-26-14-16-29(17-15-26)32-11-7-8-12-33(32)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]benzoic acid;2,2,2-trifluoroacetic acid?

2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 705.82 g/mol, XLogP of 9.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67771492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).