[(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C32H34F3N3O6 — CID 67497212

IUPAC[(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESO=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccncc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H33N3O4.C2HF3O2/c34-28(24-12-17-31-18-13-24)32-16-7-19-33-20-14-23(15-21-33)27(22-33)37-29(35)30(36,25-8-3-1-4-9-25)26-10-5-2-6-11-26;3-2(4,5)1(6)7/h1-6,8-13,17-18,23,27,36H,7,14-16,19-22H2;(H,6,7)/t23?,27-,33?;/m0./s1
InChIKeyCXRIVWVEHDIRHR-ZFUWMPTASA-N
MW613.63 g/mol
LogP2.59
Rot. Bonds9

About [(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67497212) has the molecular formula C32H34F3N3O6 and a molecular weight of 613.63 g/mol. Its IUPAC name is [(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
PubChem CID67497212
Molecular FormulaC32H34F3N3O6
Molecular Weight613.63 g/mol
Exact Mass613.24
IUPAC Name[(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESO=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccncc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H33N3O4.C2HF3O2/c34-28(24-12-17-31-18-13-24)32-16-7-19-33-20-14-23(15-21-33)27(22-33)37-29(35)30(36,25-8-3-1-4-9-25)26-10-5-2-6-11-26;3-2(4,5)1(6)7/h1-6,8-13,17-18,23,27,36H,7,14-16,19-22H2;(H,6,7)/t23?,27-,33?;/m0./s1
InChIKeyCXRIVWVEHDIRHR-ZFUWMPTASA-N
XLogP2.59
TPSA128.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.63
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67497212) is [(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-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-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is O=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccncc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The InChIKey is CXRIVWVEHDIRHR-ZFUWMPTASA-N. The full InChI is InChI=1S/C30H33N3O4.C2HF3O2/c34-28(24-12-17-31-18-13-24)32-16-7-19-33-20-14-23(15-21-33)27(22-33)37-29(35)30(36,25-8-3-1-4-9-25)26-10-5-2-6-11-26;3-2(4,5)1(6)7/h1-6,8-13,17-18,23,27,36H,7,14-16,19-22H2;(H,6,7)/t23?,27-,33?;/m0./s1.
What are the key properties of [(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 613.63 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(pyridine-4-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67497212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).