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

C21H19F3N2O3S — CID 25052024

IUPAC1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O3S/c1-13-17(20(27)25-14-8-10-15(11-9-14)30(3,28)29)12-26(2)19(13)16-6-4-5-7-18(16)21(22,23)24/h4-12H,1-3H3,(H,25,27)
InChIKeyGZYITUOKAFASGJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.68
Rot. Bonds4

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

1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 25052024) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID25052024
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O3S/c1-13-17(20(27)25-14-8-10-15(11-9-14)30(3,28)29)12-26(2)19(13)16-6-4-5-7-18(16)21(22,23)24/h4-12H,1-3H3,(H,25,27)
InChIKeyGZYITUOKAFASGJ-UHFFFAOYSA-N
XLogP4.68
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 25052024) is 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is GZYITUOKAFASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-13-17(20(27)25-14-8-10-15(11-9-14)30(3,28)29)12-26(2)19(13)16-6-4-5-7-18(16)21(22,23)24/h4-12H,1-3H3,(H,25,27).
What are the key properties of 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 25052024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).