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

C21H19F3N2O3S — CID 59808129

IUPAC3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O3S/c1-12-18(16-6-4-5-7-17(16)21(22,23)24)13(2)25-19(12)20(27)26-14-8-10-15(11-9-14)30(3,28)29/h4-11,25H,1-3H3,(H,26,27)
InChIKeyOWWQOEFYVVXYAU-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.97
Rot. Bonds4

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

3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 59808129) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID59808129
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O3S/c1-12-18(16-6-4-5-7-17(16)21(22,23)24)13(2)25-19(12)20(27)26-14-8-10-15(11-9-14)30(3,28)29/h4-11,25H,1-3H3,(H,26,27)
InChIKeyOWWQOEFYVVXYAU-UHFFFAOYSA-N
XLogP4.97
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide (CID 59808129) is 3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is OWWQOEFYVVXYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-12-18(16-6-4-5-7-17(16)21(22,23)24)13(2)25-19(12)20(27)26-14-8-10-15(11-9-14)30(3,28)29/h4-11,25H,1-3H3,(H,26,27).
What are the key properties of 3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide?
3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59808129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).