(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate

C30H30F3N2O3+ — CID 75218266

About (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate

(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 75218266) has the molecular formula C30H30F3N2O3+ and a molecular weight of 523.58 g/mol. Its IUPAC name is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

• Compound Name: (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate
• PubChem CID: 75218266
• Molecular Formula: C30H30F3N2O3+
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1)C2)c1ccccc1
• InChI: InChI=1S/C30H30F3N2O3/c31-30(32,33)24-13-11-23(12-14-24)28(34-25-9-5-2-6-10-25)29(37)38-27-20-35(17-15-22(27)16-18-35)19-26(36)21-7-3-1-4-8-21/h1-14,22,27-28,34H,15-20H2/q+1
• InChIKey: HXEKQPCSRUPCBL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate?

The IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate (CID 75218266) is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate.

What is the SMILES notation for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate?

The canonical SMILES for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate is O=C(C[N+]12CCC(CC1)C(OC(=O)C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1)C2)c1ccccc1.

What is the InChIKey of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate?

The InChIKey is HXEKQPCSRUPCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N2O3/c31-30(32,33)24-13-11-23(12-14-24)28(34-25-9-5-2-6-10-25)29(37)38-27-20-35(17-15-22(27)16-18-35)19-26(36)21-7-3-1-4-8-21/h1-14,22,27-28,34H,15-20H2/q+1.

What are the key properties of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate?

(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 523.58 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 75218266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).