9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C40H32ClF3N4O2 — CID 18409186

About 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409186) has the molecular formula C40H32ClF3N4O2 and a molecular weight of 693.17 g/mol. Its IUPAC name is 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• PubChem CID: 18409186
• Molecular Formula: C40H32ClF3N4O2
• Molecular Weight: 693.17 g/mol
• Exact Mass: 692.22
• IUPAC Name: 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• SMILES: O=C(Nc1cccc2c1ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1cccc(Cl)c1
• InChI: InChI=1S/C40H32ClF3N4O2/c41-27-12-9-11-26(23-27)28-13-1-2-16-31(28)37(49)47-34-19-10-20-35-36(34)46-25-48(35)22-8-7-21-39(38(50)45-24-40(42,43)44)32-17-5-3-14-29(32)30-15-4-6-18-33(30)39/h1-6,9-20,23,25H,7-8,21-22,24H2,(H,45,50)(H,47,49)
• InChIKey: OVMYRKGTRFMTDH-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.17
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The IUPAC name of 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409186) is 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

What is the SMILES notation for 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The canonical SMILES for 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(Nc1cccc2c1ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1cccc(Cl)c1.

What is the InChIKey of 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The InChIKey is OVMYRKGTRFMTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32ClF3N4O2/c41-27-12-9-11-26(23-27)28-13-1-2-16-31(28)37(49)47-34-19-10-20-35-36(34)46-25-48(35)22-8-7-21-39(38(50)45-24-40(42,43)44)32-17-5-3-14-29(32)30-15-4-6-18-33(30)39/h1-6,9-20,23,25H,7-8,21-22,24H2,(H,45,50)(H,47,49).

What are the key properties of 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 693.17 g/mol, XLogP of 9.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[[2-(3-chlorophenyl)benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).