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

C34H34F6N2O6 — CID 87422503

IUPAC2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccccc1C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H33F3N2O4.C2HF3O2/c33-32(34,35)27-15-8-7-14-26(27)29(38)36-18-9-19-37-20-16-23(17-21-37)28(22-37)41-30(39)31(40,24-10-3-1-4-11-24)25-12-5-2-6-13-25;3-2(4,5)1(6)7/h1-8,10-15,23,28,40H,9,16-22H2;(H,6,7)/t23?,28-,37?;/m0./s1
InChIKeyDFFMWQSIYSJMFO-WGYOFOBQSA-N
MW680.64 g/mol
LogP4.21
Rot. Bonds9

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

2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 87422503) has the molecular formula C34H34F6N2O6 and a molecular weight of 680.64 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID87422503
Molecular FormulaC34H34F6N2O6
Molecular Weight680.64 g/mol
Exact Mass680.23
IUPAC Name2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccccc1C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H33F3N2O4.C2HF3O2/c33-32(34,35)27-15-8-7-14-26(27)29(38)36-18-9-19-37-20-16-23(17-21-37)28(22-37)41-30(39)31(40,24-10-3-1-4-11-24)25-12-5-2-6-13-25;3-2(4,5)1(6)7/h1-8,10-15,23,28,40H,9,16-22H2;(H,6,7)/t23?,28-,37?;/m0./s1
InChIKeyDFFMWQSIYSJMFO-WGYOFOBQSA-N
XLogP4.21
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.64
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of 2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 87422503) is 2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-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-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for 2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(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)c1ccccc1C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is DFFMWQSIYSJMFO-WGYOFOBQSA-N. The full InChI is InChI=1S/C32H33F3N2O4.C2HF3O2/c33-32(34,35)27-15-8-7-14-26(27)29(38)36-18-9-19-37-20-16-23(17-21-37)28(22-37)41-30(39)31(40,24-10-3-1-4-11-24)25-12-5-2-6-13-25;3-2(4,5)1(6)7/h1-8,10-15,23,28,40H,9,16-22H2;(H,6,7)/t23?,28-,37?;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 680.64 g/mol, XLogP of 4.21, 9 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-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 87422503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).