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

C37H36F3N3O6 — CID 87278766

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

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-phenylmethoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate (PubChem CID 87278766) has the molecular formula C37H36F3N3O6 and a molecular weight of 675.70 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate
• PubChem CID: 87278766
• Molecular Formula: C37H36F3N3O6
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.26
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-phenylmethoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccc(OCc3ccccc3)nc1)C2)c1ccccc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C35H36N3O4.C2HF3O2/c39-31(27-12-6-2-7-13-27)23-38-20-18-28(19-21-38)32(24-38)42-35(40)34(37-30-14-8-3-9-15-30)29-16-17-33(36-22-29)41-25-26-10-4-1-5-11-26;3-2(4,5)1(6)7/h1-17,22,28,32,34,37H,18-21,23-25H2;(H,6,7)/q+1;/p-1/t28?,32-,34?,38?;/m0./s1
• InChIKey: RYYAZFGGZOYETQ-JHNLBMBESA-M
• XLogP: 5.15
• TPSA: 117.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate (CID 87278766) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccc(OCc3ccccc3)nc1)C2)c1ccccc1.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-phenylmethoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate?

The InChIKey is RYYAZFGGZOYETQ-JHNLBMBESA-M. The full InChI is InChI=1S/C35H36N3O4.C2HF3O2/c39-31(27-12-6-2-7-13-27)23-38-20-18-28(19-21-38)32(24-38)42-35(40)34(37-30-14-8-3-9-15-30)29-16-17-33(36-22-29)41-25-26-10-4-1-5-11-26;3-2(4,5)1(6)7/h1-17,22,28,32,34,37H,18-21,23-25H2;(H,6,7)/q+1;/p-1/t28?,32-,34?,38?;/m0./s1.

What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-phenylmethoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate?

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(6-phenylmethoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate has a molecular weight of 675.70 g/mol, XLogP of 5.15, 11 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-phenylmethoxy-3-pyridinyl)acetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87278766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).