[phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate

C29H29F3NO3S+ — CID 158780962

About [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate

[phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate (PubChem CID 158780962) has the molecular formula C29H29F3NO3S+ and a molecular weight of 528.62 g/mol. Its IUPAC name is [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate.

Molecular Properties

• Compound Name: [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
• PubChem CID: 158780962
• Molecular Formula: C29H29F3NO3S+
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.18
• IUPAC Name: [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
• SMILES: O=C(C[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OC(c1ccccc1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H29F3NO3S/c30-29(31,32)24-10-8-22(9-11-24)28(21-5-2-1-3-6-21)36-27(35)17-23-18-33(14-12-20(23)13-15-33)19-25(34)26-7-4-16-37-26/h1-11,16,20,23,28H,12-15,17-19H2/q+1/t20?,23-,28?,33?/m0/s1
• InChIKey: IRBOUGWESVRWTN-PAIGHHJDSA-N
• XLogP: 6.53
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
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 [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?

The IUPAC name of [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate (CID 158780962) is [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate.

What is the SMILES notation for [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?

The canonical SMILES for [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate is O=C(C[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OC(c1ccccc1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?

The InChIKey is IRBOUGWESVRWTN-PAIGHHJDSA-N. The full InChI is InChI=1S/C29H29F3NO3S/c30-29(31,32)24-10-8-22(9-11-24)28(21-5-2-1-3-6-21)36-27(35)17-23-18-33(14-12-20(23)13-15-33)19-25(34)26-7-4-16-37-26/h1-11,16,20,23,28H,12-15,17-19H2/q+1/t20?,23-,28?,33?/m0/s1.

What are the key properties of [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?

[phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate has a molecular weight of 528.62 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate is sourced from PubChem (CID 158780962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).