N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride

C39H38ClF6N3O2 — CID 158616940

About N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride

N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride (PubChem CID 158616940) has the molecular formula C39H38ClF6N3O2 and a molecular weight of 730.19 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride
• PubChem CID: 158616940
• Molecular Formula: C39H38ClF6N3O2
• Molecular Weight: 730.19 g/mol
• Exact Mass: 729.26
• IUPAC Name: N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride
• SMILES: Cl.O=C(NC1CCC(NCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C39H37F6N3O2.ClH/c40-38(41,42)24-47-36(50)37(33-12-5-3-9-30(33)31-10-4-6-13-34(31)37)22-7-23-46-27-18-20-28(21-19-27)48-35(49)32-11-2-1-8-29(32)25-14-16-26(17-15-25)39(43,44)45;/h1-6,8-17,27-28,46H,7,18-24H2,(H,47,50)(H,48,49);1H
• InChIKey: IVFJMQBRFLERBF-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.19
LogP ≤ 5	8.85
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-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride?

The IUPAC name of N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride (CID 158616940) is N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride.

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

The canonical SMILES for N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride is Cl.O=C(NC1CCC(NCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1.

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

The InChIKey is IVFJMQBRFLERBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F6N3O2.ClH/c40-38(41,42)24-47-36(50)37(33-12-5-3-9-30(33)31-10-4-6-13-34(31)37)22-7-23-46-27-18-20-28(21-19-27)48-35(49)32-11-2-1-8-29(32)25-14-16-26(17-15-25)39(43,44)45;/h1-6,8-17,27-28,46H,7,18-24H2,(H,47,50)(H,48,49);1H.

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

N-(2,2,2-trifluoroethyl)-9-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride has a molecular weight of 730.19 g/mol, XLogP of 8.85, 10 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-[3-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexyl]amino]propyl]fluorene-9-carboxamide;hydrochloride is sourced from PubChem (CID 158616940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).