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

C37H38F3N3O6 — CID 67496303

IUPAC[(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]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)c1ccc(-n2cccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H37N3O4.C2HF3O2/c39-33(28-14-16-31(17-15-28)37-21-7-8-22-37)36-20-9-23-38-24-18-27(19-25-38)32(26-38)42-34(40)35(41,29-10-3-1-4-11-29)30-12-5-2-6-13-30;3-2(4,5)1(6)7/h1-8,10-17,21-22,27,32,41H,9,18-20,23-26H2;(H,6,7)/t27?,32-,38?;/m0./s1
InChIKeyOOVPCIYIJQRQCR-MOGMCNDHSA-N
MW677.72 g/mol
LogP3.98
Rot. Bonds10

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

[(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67496303) has the molecular formula C37H38F3N3O6 and a molecular weight of 677.72 g/mol. Its IUPAC name is [(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]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-[(4-pyrrol-1-ylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
PubChem CID67496303
Molecular FormulaC37H38F3N3O6
Molecular Weight677.72 g/mol
Exact Mass677.27
IUPAC Name[(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]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)c1ccc(-n2cccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H37N3O4.C2HF3O2/c39-33(28-14-16-31(17-15-28)37-21-7-8-22-37)36-20-9-23-38-24-18-27(19-25-38)32(26-38)42-34(40)35(41,29-10-3-1-4-11-29)30-12-5-2-6-13-30;3-2(4,5)1(6)7/h1-8,10-17,21-22,27,32,41H,9,18-20,23-26H2;(H,6,7)/t27?,32-,38?;/m0./s1
InChIKeyOOVPCIYIJQRQCR-MOGMCNDHSA-N
XLogP3.98
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.72
LogP ≤ 53.98
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-[(4-pyrrol-1-ylbenzoyl)amino]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-[(4-pyrrol-1-ylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67496303) is [(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]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-[(4-pyrrol-1-ylbenzoyl)amino]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-[(4-pyrrol-1-ylbenzoyl)amino]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)c1ccc(-n2cccc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The InChIKey is OOVPCIYIJQRQCR-MOGMCNDHSA-N. The full InChI is InChI=1S/C35H37N3O4.C2HF3O2/c39-33(28-14-16-31(17-15-28)37-21-7-8-22-37)36-20-9-23-38-24-18-27(19-25-38)32(26-38)42-34(40)35(41,29-10-3-1-4-11-29)30-12-5-2-6-13-30;3-2(4,5)1(6)7/h1-8,10-17,21-22,27,32,41H,9,18-20,23-26H2;(H,6,7)/t27?,32-,38?;/m0./s1.
What are the key properties of [(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 677.72 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-[(4-pyrrol-1-ylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67496303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).