[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate

C23H20F4N2O5S — CID 2498514

About [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate (PubChem CID 2498514) has the molecular formula C23H20F4N2O5S and a molecular weight of 512.48 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
• PubChem CID: 2498514
• Molecular Formula: C23H20F4N2O5S
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.10
• IUPAC Name: [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
• SMILES: Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2cccc(F)c2)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H20F4N2O5S/c1-14-9-20(15(2)29(14)18-7-3-5-16(10-18)23(25,26)27)21(30)13-34-22(31)12-28-35(32,33)19-8-4-6-17(24)11-19/h3-11,28H,12-13H2,1-2H3
• InChIKey: HKSVWXCQUCXUOZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 94.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?

The IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate (CID 2498514) is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate.

What is the SMILES notation for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?

The canonical SMILES for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate is Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2cccc(F)c2)c(C)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?

The InChIKey is HKSVWXCQUCXUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O5S/c1-14-9-20(15(2)29(14)18-7-3-5-16(10-18)23(25,26)27)21(30)13-34-22(31)12-28-35(32,33)19-8-4-6-17(24)11-19/h3-11,28H,12-13H2,1-2H3.

What are the key properties of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate?

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate has a molecular weight of 512.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2498514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).