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

C43H36F6N4O3 — CID 18409302

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

9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409302) has the molecular formula C43H36F6N4O3 and a molecular weight of 770.77 g/mol. Its IUPAC name is 9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• PubChem CID: 18409302
• Molecular Formula: C43H36F6N4O3
• Molecular Weight: 770.77 g/mol
• Exact Mass: 770.27
• IUPAC Name: 9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• SMILES: COc1ccc2c(nc(C)n2CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C43H36F6N4O3/c1-26-51-37-35(21-22-36(56-2)38(37)52-39(54)32-14-4-3-11-29(32)27-17-19-28(20-18-27)43(47,48)49)53(26)24-10-9-23-41(40(55)50-25-42(44,45)46)33-15-7-5-12-30(33)31-13-6-8-16-34(31)41/h3-8,11-22H,9-10,23-25H2,1-2H3,(H,50,55)(H,52,54)
• InChIKey: HUSQIWSXHMJINU-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• 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	10.11
H-Bond Donors ≤ 5	2
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 9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The IUPAC name of 9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409302) is 9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

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

The canonical SMILES for 9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is COc1ccc2c(nc(C)n2CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

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

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

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

9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 770.77 g/mol, XLogP of 10.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[5-methoxy-2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).