9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide

C38H36F6N3O2+ — CID 162547700

About 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide

9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide (PubChem CID 162547700) has the molecular formula C38H36F6N3O2+ and a molecular weight of 680.71 g/mol. Its IUPAC name is 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide
• PubChem CID: 162547700
• Molecular Formula: C38H36F6N3O2+
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.27
• IUPAC Name: 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide
• SMILES: C[N+]1(CCCCC2(C(=O)NC(F)(F)F)c3ccccc3-c3ccccc32)CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C38H35F6N3O2/c1-47(23-20-27(24-47)45-34(48)31-13-3-2-10-28(31)25-16-18-26(19-17-25)37(39,40)41)22-9-8-21-36(35(49)46-38(42,43)44)32-14-6-4-11-29(32)30-12-5-7-15-33(30)36/h2-7,10-19,27H,8-9,20-24H2,1H3,(H-,45,46,48,49)/p+1
• InChIKey: YQSBODRIOJULTH-UHFFFAOYSA-O
• XLogP: 8.09
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide?

The IUPAC name of 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide (CID 162547700) is 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide.

What is the SMILES notation for 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide?

The canonical SMILES for 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide is C[N+]1(CCCCC2(C(=O)NC(F)(F)F)c3ccccc3-c3ccccc32)CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide?

The InChIKey is YQSBODRIOJULTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H35F6N3O2/c1-47(23-20-27(24-47)45-34(48)31-13-3-2-10-28(31)25-16-18-26(19-17-25)37(39,40)41)22-9-8-21-36(35(49)46-38(42,43)44)32-14-6-4-11-29(32)30-12-5-7-15-33(30)36/h2-7,10-19,27H,8-9,20-24H2,1H3,(H-,45,46,48,49)/p+1.

What are the key properties of 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide?

9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide has a molecular weight of 680.71 g/mol, XLogP of 8.09, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[1-methyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidin-1-ium-1-yl]butyl]-N-(trifluoromethyl)fluorene-9-carboxamide is sourced from PubChem (CID 162547700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).