1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

C27H29F7N4O5 — CID 87651545

About 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)

1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87651545) has the molecular formula C27H29F7N4O5 and a molecular weight of 622.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87651545
• Molecular Formula: C27H29F7N4O5
• Molecular Weight: 622.54 g/mol
• Exact Mass: 622.20
• IUPAC Name: 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC1(C)CC(NC(=O)c2[nH]c(-c3ccc(F)cc3)c3cccc[n+]23)CC(C)(C)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H27FN4O.2C2HF3O2/c1-22(2)13-17(14-23(3,4)27-22)25-21(29)20-26-19(15-8-10-16(24)11-9-15)18-7-5-6-12-28(18)20;2*3-2(4,5)1(6)7/h5-12,17,27H,13-14H2,1-4H3,(H,25,29);2*(H,6,7)
• InChIKey: ONVBQTWXTZTJHA-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.54
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87651545) is 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is CC1(C)CC(NC(=O)c2[nH]c(-c3ccc(F)cc3)c3cccc[n+]23)CC(C)(C)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is ONVBQTWXTZTJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O.2C2HF3O2/c1-22(2)13-17(14-23(3,4)27-22)25-21(29)20-26-19(15-8-10-16(24)11-9-15)18-7-5-6-12-28(18)20;2*3-2(4,5)1(6)7/h5-12,17,27H,13-14H2,1-4H3,(H,25,29);2*(H,6,7).

What are the key properties of 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)?

1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 622.54 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87651545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).