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

C45H41F6N5O2 — CID 18409408

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

9-[4-[2-(diethylamino)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409408) has the molecular formula C45H41F6N5O2 and a molecular weight of 797.84 g/mol. Its IUPAC name is 9-[4-[2-(diethylamino)-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-[2-(diethylamino)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• PubChem CID: 18409408
• Molecular Formula: C45H41F6N5O2
• Molecular Weight: 797.84 g/mol
• Exact Mass: 797.32
• IUPAC Name: 9-[4-[2-(diethylamino)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• SMILES: CCN(CC)c1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C45H41F6N5O2/c1-3-55(4-2)42-54-39-37(53-40(57)34-17-6-5-14-31(34)29-22-24-30(25-23-29)45(49,50)51)20-13-21-38(39)56(42)27-12-11-26-43(41(58)52-28-44(46,47)48)35-18-9-7-15-32(35)33-16-8-10-19-36(33)43/h5-10,13-25H,3-4,11-12,26-28H2,1-2H3,(H,52,58)(H,53,57)
• InChIKey: LFYVTNYWTPCCPF-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.84
LogP ≤ 5	10.64
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-[2-(diethylamino)-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-[2-(diethylamino)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409408) is 9-[4-[2-(diethylamino)-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-[2-(diethylamino)-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-[2-(diethylamino)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is CCN(CC)c1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21.

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

The InChIKey is LFYVTNYWTPCCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F6N5O2/c1-3-55(4-2)42-54-39-37(53-40(57)34-17-6-5-14-31(34)29-22-24-30(25-23-29)45(49,50)51)20-13-21-38(39)56(42)27-12-11-26-43(41(58)52-28-44(46,47)48)35-18-9-7-15-32(35)33-16-8-10-19-36(33)43/h5-10,13-25H,3-4,11-12,26-28H2,1-2H3,(H,52,58)(H,53,57).

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

9-[4-[2-(diethylamino)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 797.84 g/mol, XLogP of 10.64, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-(diethylamino)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).