[(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate

C27H27F2N2O3S+ — CID 123574343

About [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate

[(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate (PubChem CID 123574343) has the molecular formula C27H27F2N2O3S+ and a molecular weight of 497.59 g/mol. Its IUPAC name is [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate
• PubChem CID: 123574343
• Molecular Formula: C27H27F2N2O3S+
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.17
• IUPAC Name: [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate
• SMILES: O=C(NC1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OC(c1ccc(F)cc1)c1ccccc1F
• InChI: InChI=1S/C27H26F2N2O3S/c28-20-9-7-19(8-10-20)26(21-4-1-2-5-22(21)29)34-27(33)30-23-16-31(13-11-18(23)12-14-31)17-24(32)25-6-3-15-35-25/h1-10,15,18,23,26H,11-14,16-17H2/p+1
• InChIKey: CRUDXKFPZCWXMC-UHFFFAOYSA-O
• XLogP: 5.33
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	5.33
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 [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate?

The IUPAC name of [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate (CID 123574343) is [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate.

What is the SMILES notation for [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate?

The canonical SMILES for [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate is O=C(NC1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OC(c1ccc(F)cc1)c1ccccc1F.

What is the InChIKey of [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate?

The InChIKey is CRUDXKFPZCWXMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26F2N2O3S/c28-20-9-7-19(8-10-20)26(21-4-1-2-5-22(21)29)34-27(33)30-23-16-31(13-11-18(23)12-14-31)17-24(32)25-6-3-15-35-25/h1-10,15,18,23,26H,11-14,16-17H2/p+1.

What are the key properties of [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate?

[(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate has a molecular weight of 497.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate is sourced from PubChem (CID 123574343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).