[(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

C29H30F3N3O4 — CID 87463892

IUPAC[(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)C(Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H30N3O2.C2HF3O2/c31-27(26(22-9-3-1-4-10-22)29-23-11-5-2-6-12-23)32-25-20-30(17-14-21(25)15-18-30)19-24-13-7-8-16-28-24;3-2(4,5)1(6)7/h1-13,16,21,25-26,29H,14-15,17-20H2;(H,6,7)/q+1;/p-1/t21?,25-,26?,30?;/m0./s1
InChIKeyLKXIFRLWELZYMN-DZUXFZBISA-M
MW541.57 g/mol
LogP3.89
Rot. Bonds7

About [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

[(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (PubChem CID 87463892) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
PubChem CID87463892
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Name[(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)C(Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H30N3O2.C2HF3O2/c31-27(26(22-9-3-1-4-10-22)29-23-11-5-2-6-12-23)32-25-20-30(17-14-21(25)15-18-30)19-24-13-7-8-16-28-24;3-2(4,5)1(6)7/h1-13,16,21,25-26,29H,14-15,17-20H2;(H,6,7)/q+1;/p-1/t21?,25-,26?,30?;/m0./s1
InChIKeyLKXIFRLWELZYMN-DZUXFZBISA-M
XLogP3.89
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (CID 87463892) is [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)C(Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The InChIKey is LKXIFRLWELZYMN-DZUXFZBISA-M. The full InChI is InChI=1S/C27H30N3O2.C2HF3O2/c31-27(26(22-9-3-1-4-10-22)29-23-11-5-2-6-12-23)32-25-20-30(17-14-21(25)15-18-30)19-24-13-7-8-16-28-24;3-2(4,5)1(6)7/h1-13,16,21,25-26,29H,14-15,17-20H2;(H,6,7)/q+1;/p-1/t21?,25-,26?,30?;/m0./s1.
What are the key properties of [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate has a molecular weight of 541.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87463892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).