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

C32H34F3N2O4+ — CID 87422483

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

[(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 87422483) has the molecular formula C32H34F3N2O4+ and a molecular weight of 567.63 g/mol. Its IUPAC name is [(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• PubChem CID: 87422483
• Molecular Formula: C32H34F3N2O4+
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.25
• IUPAC Name: [(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• SMILES: O=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H33F3N2O4/c33-32(34,35)27-14-12-24(13-15-27)29(38)36-18-7-19-37-20-16-23(17-21-37)28(22-37)41-30(39)31(40,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-15,23,28,40H,7,16-22H2/p+1/t23?,28-,37?/m0/s1
• InChIKey: NCHCAGAGLPIDOB-ZQBNOZKYSA-O
• XLogP: 4.91
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of [(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 87422483) is [(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

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

The canonical SMILES for [(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is NCHCAGAGLPIDOB-ZQBNOZKYSA-O. The full InChI is InChI=1S/C32H33F3N2O4/c33-32(34,35)27-14-12-24(13-15-27)29(38)36-18-7-19-37-20-16-23(17-21-37)28(22-37)41-30(39)31(40,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-15,23,28,40H,7,16-22H2/p+1/t23?,28-,37?/m0/s1.

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

[(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 567.63 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 87422483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).