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

C21H16F7N3O3S — CID 59807538

IUPAC5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)cn(C)c1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H16F7N3O3S/c1-10-14(9-31(2)18(10)13-5-3-11(22)7-15(13)20(23,24)25)19(32)30-12-4-6-17(35(29,33)34)16(8-12)21(26,27)28/h3-9H,1-2H3,(H,30,32)(H2,29,33,34)
InChIKeyPAHUGFCMVKAAGK-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.08
Rot. Bonds4

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

5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807538) has the molecular formula C21H16F7N3O3S and a molecular weight of 523.43 g/mol. Its IUPAC name is 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807538
Molecular FormulaC21H16F7N3O3S
Molecular Weight523.43 g/mol
Exact Mass523.08
IUPAC Name5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)cn(C)c1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H16F7N3O3S/c1-10-14(9-31(2)18(10)13-5-3-11(22)7-15(13)20(23,24)25)19(32)30-12-4-6-17(35(29,33)34)16(8-12)21(26,27)28/h3-9H,1-2H3,(H,30,32)(H2,29,33,34)
InChIKeyPAHUGFCMVKAAGK-UHFFFAOYSA-N
XLogP5.08
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807538) is 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)cn(C)c1-c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is PAHUGFCMVKAAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F7N3O3S/c1-10-14(9-31(2)18(10)13-5-3-11(22)7-15(13)20(23,24)25)19(32)30-12-4-6-17(35(29,33)34)16(8-12)21(26,27)28/h3-9H,1-2H3,(H,30,32)(H2,29,33,34).
What are the key properties of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 523.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).