[(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C33H32F3N4O4+ — CID 90691557

About [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 90691557) has the molecular formula C33H32F3N4O4+ and a molecular weight of 605.64 g/mol. Its IUPAC name is [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• PubChem CID: 90691557
• Molecular Formula: C33H32F3N4O4+
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.24
• IUPAC Name: [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• SMILES: O=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1cc2cccnc2nc1C(F)(F)F
• InChI: InChI=1S/C33H31F3N4O4/c34-33(35,36)28-26(20-23-8-7-15-37-29(23)39-28)30(41)38-16-19-40-17-13-22(14-18-40)27(21-40)44-31(42)32(43,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-12,15,20,22,27,43H,13-14,16-19,21H2/p+1/t22?,27-,40?/m0/s1
• InChIKey: IPDQJLNPOYCVJG-UBDDYHECSA-O
• XLogP: 4.47
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The IUPAC name of [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 90691557) is [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

What is the SMILES notation for [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The canonical SMILES for [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1cc2cccnc2nc1C(F)(F)F.

What is the InChIKey of [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The InChIKey is IPDQJLNPOYCVJG-UBDDYHECSA-O. The full InChI is InChI=1S/C33H31F3N4O4/c34-33(35,36)28-26(20-23-8-7-15-37-29(23)39-28)30(41)38-16-19-40-17-13-22(14-18-40)27(21-40)44-31(42)32(43,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-12,15,20,22,27,43H,13-14,16-19,21H2/p+1/t22?,27-,40?/m0/s1.

What are the key properties of [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

[(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 605.64 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 90691557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).