[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate

C31H32F3N3O6 — CID 54764986

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate
SMILESCOc1ccc(C(Nc2ccccc2)C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H32N3O4.C2HF3O2/c1-35-27-13-12-23(18-30-27)28(31-24-10-6-3-7-11-24)29(34)36-26-20-32(16-14-22(26)15-17-32)19-25(33)21-8-4-2-5-9-21;3-2(4,5)1(6)7/h2-13,18,22,26,28,31H,14-17,19-20H2,1H3;(H,6,7)/q+1;/p-1/t22?,26-,28?,32?;/m0./s1
InChIKeyQOLSAKRIVHJUIQ-GXSJKMETSA-M
MW599.61 g/mol
LogP3.58
Rot. Bonds9

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate (PubChem CID 54764986) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate
PubChem CID54764986
Molecular FormulaC31H32F3N3O6
Molecular Weight599.61 g/mol
Exact Mass599.22
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate
SMILESCOc1ccc(C(Nc2ccccc2)C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H32N3O4.C2HF3O2/c1-35-27-13-12-23(18-30-27)28(31-24-10-6-3-7-11-24)29(34)36-26-20-32(16-14-22(26)15-17-32)19-25(33)21-8-4-2-5-9-21;3-2(4,5)1(6)7/h2-13,18,22,26,28,31H,14-17,19-20H2,1H3;(H,6,7)/q+1;/p-1/t22?,26-,28?,32?;/m0./s1
InChIKeyQOLSAKRIVHJUIQ-GXSJKMETSA-M
XLogP3.58
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate (CID 54764986) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate is COc1ccc(C(Nc2ccccc2)C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate?
The InChIKey is QOLSAKRIVHJUIQ-GXSJKMETSA-M. The full InChI is InChI=1S/C29H32N3O4.C2HF3O2/c1-35-27-13-12-23(18-30-27)28(31-24-10-6-3-7-11-24)29(34)36-26-20-32(16-14-22(26)15-17-32)19-25(33)21-8-4-2-5-9-21;3-2(4,5)1(6)7/h2-13,18,22,26,28,31H,14-17,19-20H2,1H3;(H,6,7)/q+1;/p-1/t22?,26-,28?,32?;/m0./s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate has a molecular weight of 599.61 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-methoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 54764986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).