1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

C22H14ClF3N2O2S — CID 110592156

IUPAC1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3cccc(C(F)(F)F)c3)=C(c3cccs3)C2=O)cc1Cl
InChIInChI=1S/C22H14ClF3N2O2S/c1-12-7-8-15(11-16(12)23)28-20(29)18(17-6-3-9-31-17)19(21(28)30)27-14-5-2-4-13(10-14)22(24,25)26/h2-11,27H,1H3
InChIKeyAJIVODJONDDSGU-UHFFFAOYSA-N
MW462.88 g/mol
LogP6.13
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 110592156) has the molecular formula C22H14ClF3N2O2S and a molecular weight of 462.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID110592156
Molecular FormulaC22H14ClF3N2O2S
Molecular Weight462.88 g/mol
Exact Mass462.04
IUPAC Name1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Nc3cccc(C(F)(F)F)c3)=C(c3cccs3)C2=O)cc1Cl
InChIInChI=1S/C22H14ClF3N2O2S/c1-12-7-8-15(11-16(12)23)28-20(29)18(17-6-3-9-31-17)19(21(28)30)27-14-5-2-4-13(10-14)22(24,25)26/h2-11,27H,1H3
InChIKeyAJIVODJONDDSGU-UHFFFAOYSA-N
XLogP6.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 56.13
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

1-(3-chloro-4-methylphenyl)-3-(3-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592146
3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110591466
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-(3,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592144
1-methyl-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110590864
1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591741
1-(3,4-dichlorophenyl)-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591751
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
1-prop-2-enyl-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110591128
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591459
1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591877
1-(3,5-dichlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591478

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 110592156) is 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Nc3cccc(C(F)(F)F)c3)=C(c3cccs3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is AJIVODJONDDSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2S/c1-12-7-8-15(11-16(12)23)28-20(29)18(17-6-3-9-31-17)19(21(28)30)27-14-5-2-4-13(10-14)22(24,25)26/h2-11,27H,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 462.88 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110592156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).