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

C21H19F3N2OS — CID 11718365

IUPAC2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C21H19F3N2OS/c1-13-12-17(20(27)25-15-8-10-16(28-3)11-9-15)14(2)26(13)19-7-5-4-6-18(19)21(22,23)24/h4-12H,1-3H3,(H,25,27)
InChIKeyFQRKJNZALYKRNM-UHFFFAOYSA-N
MW404.46 g/mol
LogP6.09
Rot. Bonds4

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

2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 11718365) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID11718365
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C21H19F3N2OS/c1-13-12-17(20(27)25-15-8-10-16(28-3)11-9-15)14(2)26(13)19-7-5-4-6-18(19)21(22,23)24/h4-12H,1-3H3,(H,25,27)
InChIKeyFQRKJNZALYKRNM-UHFFFAOYSA-N
XLogP6.09
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 11718365) is 2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CSc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1.
What is the InChIKey of 2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is FQRKJNZALYKRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-13-12-17(20(27)25-15-8-10-16(28-3)11-9-15)14(2)26(13)19-7-5-4-6-18(19)21(22,23)24/h4-12H,1-3H3,(H,25,27).
What are the key properties of 2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 11718365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).