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

C21H18F4N2O3S — CID 59807668

IUPAC5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H18F4N2O3S/c1-12-17(20(28)26-14-5-7-15(8-6-14)31(3,29)30)11-27(2)19(12)16-9-4-13(22)10-18(16)21(23,24)25/h4-11H,1-3H3,(H,26,28)
InChIKeyREUGKUSIBYYBAM-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.81
Rot. Bonds4

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

5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 59807668) has the molecular formula C21H18F4N2O3S and a molecular weight of 454.45 g/mol. Its IUPAC name is 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID59807668
Molecular FormulaC21H18F4N2O3S
Molecular Weight454.45 g/mol
Exact Mass454.10
IUPAC Name5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H18F4N2O3S/c1-12-17(20(28)26-14-5-7-15(8-6-14)31(3,29)30)11-27(2)19(12)16-9-4-13(22)10-18(16)21(23,24)25/h4-11H,1-3H3,(H,26,28)
InChIKeyREUGKUSIBYYBAM-UHFFFAOYSA-N
XLogP4.81
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
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-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 59807668) is 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)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-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is REUGKUSIBYYBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O3S/c1-12-17(20(28)26-14-5-7-15(8-6-14)31(3,29)30)11-27(2)19(12)16-9-4-13(22)10-18(16)21(23,24)25/h4-11H,1-3H3,(H,26,28).
What are the key properties of 5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,4-dimethyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 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-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 59807668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).