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

C39H37F6N3O3 — CID 122392074

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

9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 122392074) has the molecular formula C39H37F6N3O3 and a molecular weight of 709.73 g/mol. Its IUPAC name is 9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• PubChem CID: 122392074
• Molecular Formula: C39H37F6N3O3
• Molecular Weight: 709.73 g/mol
• Exact Mass: 709.27
• IUPAC Name: 9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• SMILES: O=C(NC1CC[N+]([O-])(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C39H37F6N3O3/c40-38(41,42)25-46-36(50)37(33-9-3-1-7-31(33)32-8-2-4-10-34(32)37)21-5-6-22-48(51)23-19-30(20-24-48)47-35(49)28-13-11-26(12-14-28)27-15-17-29(18-16-27)39(43,44)45/h1-4,7-18,30H,5-6,19-25H2,(H,46,50)(H,47,49)
• InChIKey: WTGSRLIXVCAXES-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 81.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.73
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The IUPAC name of 9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 122392074) is 9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

What is the SMILES notation for 9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The canonical SMILES for 9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NC1CC[N+]([O-])(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is WTGSRLIXVCAXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F6N3O3/c40-38(41,42)25-46-36(50)37(33-9-3-1-7-31(33)32-8-2-4-10-34(32)37)21-5-6-22-48(51)23-19-30(20-24-48)47-35(49)28-13-11-26(12-14-28)27-15-17-29(18-16-27)39(43,44)45/h1-4,7-18,30H,5-6,19-25H2,(H,46,50)(H,47,49).

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

9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 709.73 g/mol, XLogP of 8.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 122392074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).