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

C20H16ClF3N2O3S — CID 58488515

IUPAC5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c[nH]c1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H16ClF3N2O3S/c1-11-16(19(27)26-13-4-6-14(7-5-13)30(2,28)29)10-25-18(11)15-8-3-12(21)9-17(15)20(22,23)24/h3-10,25H,1-2H3,(H,26,27)
InChIKeyWOTUGFJUDKEEBO-UHFFFAOYSA-N
MW456.87 g/mol
LogP5.32
Rot. Bonds4

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

5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 58488515) has the molecular formula C20H16ClF3N2O3S and a molecular weight of 456.87 g/mol. Its IUPAC name is 5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID58488515
Molecular FormulaC20H16ClF3N2O3S
Molecular Weight456.87 g/mol
Exact Mass456.05
IUPAC Name5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c[nH]c1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H16ClF3N2O3S/c1-11-16(19(27)26-13-4-6-14(7-5-13)30(2,28)29)10-25-18(11)15-8-3-12(21)9-17(15)20(22,23)24/h3-10,25H,1-2H3,(H,26,27)
InChIKeyWOTUGFJUDKEEBO-UHFFFAOYSA-N
XLogP5.32
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.87
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Esaxerenone
CID 25052023
US12527763, Example 1
CID 156297809
1,4-dimethyl-N-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11495801
1,4-dimethyl-5-(2-trifluoromethyl-phenyl)-1H-pyrrole-3-carboxylic acid (4-methanesulfonyl-phenyl)-amide
CID 25052024
5-[4-Chloro-2-(trifluoromethyl)phenyl]-1-[(1R,2S)-2-hydroxy-1-methylpropyl]-4-methyl-N-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carboxamide
CID 45138956
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2R)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279099
1-[4-Chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carboxamide
CID 45279184
5-(2-chloro-4-fluorophenyl)-1-[(1R,2S)-2-hydroxy-1-methylpropyl]-4-methyl-N-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carboxamide
CID 45380876
N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-4-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 50913128
N-[4-chloro-3-(1H-pyrrol-2-yl)phenyl]-2-(4-fluorophenyl)-4-methylsulfonylbenzamide
CID 50913266
3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
CID 58188379
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methylpyridin-3-yl)methyl]-5-methylsulfonylbenzamide
CID 58188391

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide (CID 58488515) is 5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c[nH]c1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is WOTUGFJUDKEEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3S/c1-11-16(19(27)26-13-4-6-14(7-5-13)30(2,28)29)10-25-18(11)15-8-3-12(21)9-17(15)20(22,23)24/h3-10,25H,1-2H3,(H,26,27).
What are the key properties of 5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 456.87 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58488515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).