3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C23H17F3N2O2S — CID 110591466

IUPAC3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C23H17F3N2O2S/c1-13-9-14(2)11-16(10-13)27-20-19(18-7-4-8-31-18)21(29)28(22(20)30)17-6-3-5-15(12-17)23(24,25)26/h3-12,27H,1-2H3
InChIKeyHENONLDOMGWNBP-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.78
Rot. Bonds4

About 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110591466) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110591466
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC Name3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C23H17F3N2O2S/c1-13-9-14(2)11-16(10-13)27-20-19(18-7-4-8-31-18)21(29)28(22(20)30)17-6-3-5-15(12-17)23(24,25)26/h3-12,27H,1-2H3
InChIKeyHENONLDOMGWNBP-UHFFFAOYSA-N
XLogP5.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110591468
1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592156
1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591741
3-anilino-1-(3,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591370
1-methyl-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110590864
3-(3,5-dimethoxyanilino)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591306
3-(3,5-dimethylanilino)-1-(2-methoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592111
3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554086
3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591892
3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591778
1-(3-methylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595609
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110591466) is 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(c3cccs3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is HENONLDOMGWNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-13-9-14(2)11-16(10-13)27-20-19(18-7-4-8-31-18)21(29)28(22(20)30)17-6-3-5-15(12-17)23(24,25)26/h3-12,27H,1-2H3.
What are the key properties of 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 442.46 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110591466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).