2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C33H32F6N2O6 — CID 87422569

About 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 87422569) has the molecular formula C33H32F6N2O6 and a molecular weight of 666.62 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• PubChem CID: 87422569
• Molecular Formula: C33H32F6N2O6
• Molecular Weight: 666.62 g/mol
• Exact Mass: 666.22
• IUPAC Name: 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]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)c1ccc(C(F)(F)F)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C31H31F3N2O4.C2HF3O2/c32-31(33,34)26-13-11-23(12-14-26)28(37)35-17-20-36-18-15-22(16-19-36)27(21-36)40-29(38)30(39,24-7-3-1-4-8-24)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,22,27,39H,15-21H2;(H,6,7)/t22?,27-,36?;/m0./s1
• InChIKey: OQAXVEHRWIJZLJ-UPDNOBPNSA-N
• XLogP: 3.82
• TPSA: 115.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	3.82
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 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The IUPAC name of 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 87422569) is 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

What is the SMILES notation for 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The canonical SMILES for 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]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)c1ccc(C(F)(F)F)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The InChIKey is OQAXVEHRWIJZLJ-UPDNOBPNSA-N. The full InChI is InChI=1S/C31H31F3N2O4.C2HF3O2/c32-31(33,34)26-13-11-23(12-14-26)28(37)35-17-20-36-18-15-22(16-19-36)27(21-36)40-29(38)30(39,24-7-3-1-4-8-24)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,22,27,39H,15-21H2;(H,6,7)/t22?,27-,36?;/m0./s1.

What are the key properties of 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 666.62 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 87422569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).