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

C21H19F3N2O3S — CID 11495801

IUPAC1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-13-18(20(27)25-16-8-10-17(11-9-16)30(3,28)29)12-26(2)19(13)14-4-6-15(7-5-14)21(22,23)24/h4-12H,1-3H3,(H,25,27)
InChIKeyWTKYGWSTEBYLJI-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.68
Rot. Bonds4

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

1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 11495801) 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-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID11495801
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-13-18(20(27)25-16-8-10-17(11-9-16)30(3,28)29)12-26(2)19(13)14-4-6-15(7-5-14)21(22,23)24/h4-12H,1-3H3,(H,25,27)
InChIKeyWTKYGWSTEBYLJI-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-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 11495801) is 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is WTKYGWSTEBYLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-13-18(20(27)25-16-8-10-17(11-9-16)30(3,28)29)12-26(2)19(13)14-4-6-15(7-5-14)21(22,23)24/h4-12H,1-3H3,(H,25,27).
What are the key properties of 1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(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-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 11495801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).