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

C20H17F3N2O3S — CID 58538830

IUPAC4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c[nH]c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O3S/c1-12-16(19(26)25-13-7-9-14(10-8-13)29(2,27)28)11-24-18(12)15-5-3-4-6-17(15)20(21,22)23/h3-11,24H,1-2H3,(H,25,26)
InChIKeyQBMZGPYCBRVTKF-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.66
Rot. Bonds4

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

4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 58538830) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID58538830
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c[nH]c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O3S/c1-12-16(19(26)25-13-7-9-14(10-8-13)29(2,27)28)11-24-18(12)15-5-3-4-6-17(15)20(21,22)23/h3-11,24H,1-2H3,(H,25,26)
InChIKeyQBMZGPYCBRVTKF-UHFFFAOYSA-N
XLogP4.66
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (CID 58538830) is 4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c[nH]c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is QBMZGPYCBRVTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-12-16(19(26)25-13-7-9-14(10-8-13)29(2,27)28)11-24-18(12)15-5-3-4-6-17(15)20(21,22)23/h3-11,24H,1-2H3,(H,25,26).
What are the key properties of 4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 422.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58538830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).