N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide

C37H33F6N3O3 — CID 22891473

About N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide

N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide (PubChem CID 22891473) has the molecular formula C37H33F6N3O3 and a molecular weight of 681.68 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide.

Molecular Properties

• Compound Name: N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide
• PubChem CID: 22891473
• Molecular Formula: C37H33F6N3O3
• Molecular Weight: 681.68 g/mol
• Exact Mass: 681.24
• IUPAC Name: N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide
• SMILES: O=C(CCNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)NCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H33F6N3O3/c38-36(39,40)23-46-34(49)35(30-13-5-3-10-27(30)28-11-4-6-14-31(28)35)20-7-8-21-44-32(47)19-22-45-33(48)29-12-2-1-9-26(29)24-15-17-25(18-16-24)37(41,42)43/h1-6,9-18H,7-8,19-23H2,(H,44,47)(H,45,48)(H,46,49)
• InChIKey: LOKBPTZDNORJGY-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide?

The IUPAC name of N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide (CID 22891473) is N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide.

What is the SMILES notation for N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide?

The canonical SMILES for N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide is O=C(CCNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)NCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21.

What is the InChIKey of N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide?

The InChIKey is LOKBPTZDNORJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F6N3O3/c38-36(39,40)23-46-34(49)35(30-13-5-3-10-27(30)28-11-4-6-14-31(28)35)20-7-8-21-44-32(47)19-22-45-33(48)29-12-2-1-9-26(29)24-15-17-25(18-16-24)37(41,42)43/h1-6,9-18H,7-8,19-23H2,(H,44,47)(H,45,48)(H,46,49).

What are the key properties of N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide?

N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide has a molecular weight of 681.68 g/mol, XLogP of 7.42, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2,2-trifluoroethyl)-9-[4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoylamino]butyl]fluorene-9-carboxamide is sourced from PubChem (CID 22891473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).