N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C43H36F6N4O3 — CID 151561585

About N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 151561585) has the molecular formula C43H36F6N4O3 and a molecular weight of 770.77 g/mol. Its IUPAC name is N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
• PubChem CID: 151561585
• Molecular Formula: C43H36F6N4O3
• Molecular Weight: 770.77 g/mol
• Exact Mass: 770.27
• IUPAC Name: N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
• SMILES: COc1ccc2c(nc(C)n2CCCCN(CC(F)(F)F)C(=O)C2c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C43H36F6N4O3/c1-26-50-38-35(21-22-36(56-2)39(38)51-40(54)34-16-8-3-11-29(34)27-17-19-28(20-18-27)43(47,48)49)53(26)24-10-9-23-52(25-42(44,45)46)41(55)37-32-14-6-4-12-30(32)31-13-5-7-15-33(31)37/h3-8,11-22,37H,9-10,23-25H2,1-2H3,(H,51,54)
• InChIKey: QCOPNSBYEBXWPR-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.77
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?

The IUPAC name of N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 151561585) is N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

What is the SMILES notation for N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?

The canonical SMILES for N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is COc1ccc2c(nc(C)n2CCCCN(CC(F)(F)F)C(=O)C2c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?

The InChIKey is QCOPNSBYEBXWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F6N4O3/c1-26-50-38-35(21-22-36(56-2)39(38)51-40(54)34-16-8-3-11-29(34)27-17-19-28(20-18-27)43(47,48)49)53(26)24-10-9-23-52(25-42(44,45)46)41(55)37-32-14-6-4-12-30(32)31-13-5-7-15-33(31)37/h3-8,11-22,37H,9-10,23-25H2,1-2H3,(H,51,54).

What are the key properties of N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?

N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 770.77 g/mol, XLogP of 10.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 151561585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).