N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide

C59H57F9N4O3 — CID 20685279

About N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide

N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide (PubChem CID 20685279) has the molecular formula C59H57F9N4O3 and a molecular weight of 1041.11 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide.

Molecular Properties

• Compound Name: N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide
• PubChem CID: 20685279
• Molecular Formula: C59H57F9N4O3
• Molecular Weight: 1041.11 g/mol
• Exact Mass: 1040.43
• IUPAC Name: N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide
• SMILES: O=C(NCCCN(CCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C59H57F9N4O3/c60-57(61,62)38-70-53(74)55(48-24-9-5-19-43(48)44-20-6-10-25-49(44)55)32-13-1-2-15-35-72(37-17-34-69-52(73)47-23-4-3-18-42(47)40-28-30-41(31-29-40)59(66,67)68)36-16-14-33-56(54(75)71-39-58(63,64)65)50-26-11-7-21-45(50)46-22-8-12-27-51(46)56/h3-12,18-31H,1-2,13-17,32-39H2,(H,69,73)(H,70,74)(H,71,75)
• InChIKey: AXRZIVPCKLXOEH-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.11
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	3
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 N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide?

The IUPAC name of N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide (CID 20685279) is N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide.

What is the SMILES notation for N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide?

The canonical SMILES for N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide is O=C(NCCCN(CCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide?

The InChIKey is AXRZIVPCKLXOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57F9N4O3/c60-57(61,62)38-70-53(74)55(48-24-9-5-19-43(48)44-20-6-10-25-49(44)55)32-13-1-2-15-35-72(37-17-34-69-52(73)47-23-4-3-18-42(47)40-28-30-41(31-29-40)59(66,67)68)36-16-14-33-56(54(75)71-39-58(63,64)65)50-26-11-7-21-45(50)46-22-8-12-27-51(46)56/h3-12,18-31H,1-2,13-17,32-39H2,(H,69,73)(H,70,74)(H,71,75).

What are the key properties of N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide?

N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide has a molecular weight of 1041.11 g/mol, XLogP of 13.21, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2,2-trifluoroethyl)-9-[6-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]propyl]amino]hexyl]fluorene-9-carboxamide is sourced from PubChem (CID 20685279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).