[(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C31H35F3N4O6 — CID 68802158

About [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 68802158) has the molecular formula C31H35F3N4O6 and a molecular weight of 616.64 g/mol. Its IUPAC name is [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 68802158
• Molecular Formula: C31H35F3N4O6
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.25
• IUPAC Name: [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• SMILES: Cc1cc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)n(C)n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H34N4O4.C2HF3O2/c1-21-19-25(32(2)31-21)27(34)30-15-18-33-16-13-22(14-17-33)26(20-33)37-28(35)29(36,23-9-5-3-6-10-23)24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3-12,19,22,26,36H,13-18,20H2,1-2H3;(H,6,7)/t22?,26-,33?;/m0./s1
• InChIKey: DIOGWSVQRDZDKL-WWAPZXQFSA-N
• XLogP: 1.85
• TPSA: 133.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 68802158) is [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is Cc1cc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)n(C)n1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The InChIKey is DIOGWSVQRDZDKL-WWAPZXQFSA-N. The full InChI is InChI=1S/C29H34N4O4.C2HF3O2/c1-21-19-25(32(2)31-21)27(34)30-15-18-33-16-13-22(14-17-33)26(20-33)37-28(35)29(36,23-9-5-3-6-10-23)24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3-12,19,22,26,36H,13-18,20H2,1-2H3;(H,6,7)/t22?,26-,33?;/m0./s1.

What are the key properties of [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

[(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 616.64 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 68802158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).