1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C21H16F7N3O3S — CID 59807746

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807746) has the molecular formula C21H16F7N3O3S and a molecular weight of 523.43 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
• PubChem CID: 59807746
• Molecular Formula: C21H16F7N3O3S
• Molecular Weight: 523.43 g/mol
• Exact Mass: 523.08
• IUPAC Name: 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)c(C)n1-c1ccc(F)cc1C(F)(F)F
• InChI: InChI=1S/C21H16F7N3O3S/c1-10-7-14(11(2)31(10)17-5-3-12(22)8-15(17)20(23,24)25)19(32)30-13-4-6-18(35(29,33)34)16(9-13)21(26,27)28/h3-9H,1-2H3,(H,30,32)(H2,29,33,34)
• InChIKey: SHYKFEVFLXTFQM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 94.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807746) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)c(C)n1-c1ccc(F)cc1C(F)(F)F.

What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

The InChIKey is SHYKFEVFLXTFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F7N3O3S/c1-10-7-14(11(2)31(10)17-5-3-12(22)8-15(17)20(23,24)25)19(32)30-13-4-6-18(35(29,33)34)16(9-13)21(26,27)28/h3-9H,1-2H3,(H,30,32)(H2,29,33,34).

What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 523.43 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).