3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

C26H20F4N2O2 — CID 110589029

IUPAC3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C26H20F4N2O2/c1-15-6-9-18(12-16(15)2)22-23(31-21-5-3-4-19(13-21)26(28,29)30)25(34)32(24(22)33)14-17-7-10-20(27)11-8-17/h3-13,31H,14H2,1-2H3
InChIKeyWZSXRPBOGBIWRC-UHFFFAOYSA-N
MW468.45 g/mol
LogP5.85
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 110589029) has the molecular formula C26H20F4N2O2 and a molecular weight of 468.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID110589029
Molecular FormulaC26H20F4N2O2
Molecular Weight468.45 g/mol
Exact Mass468.15
IUPAC Name3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C26H20F4N2O2/c1-15-6-9-18(12-16(15)2)22-23(31-21-5-3-4-19(13-21)26(28,29)30)25(34)32(24(22)33)14-17-7-10-20(27)11-8-17/h3-13,31H,14H2,1-2H3
InChIKeyWZSXRPBOGBIWRC-UHFFFAOYSA-N
XLogP5.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110593951
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110589022
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592786
3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110586310
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586197
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585301
3-anilino-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586425
3-(3-ethoxyanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586406
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
3-(4-fluorophenyl)-1-propan-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110586637
1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 110589029) is 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is WZSXRPBOGBIWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O2/c1-15-6-9-18(12-16(15)2)22-23(31-21-5-3-4-19(13-21)26(28,29)30)25(34)32(24(22)33)14-17-7-10-20(27)11-8-17/h3-13,31H,14H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 468.45 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110589029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).