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

C26H21F3N2O2 — CID 110593951

IUPAC3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1C
InChIInChI=1S/C26H21F3N2O2/c1-16-11-12-21(13-17(16)2)30-23-22(19-8-4-3-5-9-19)24(32)31(25(23)33)15-18-7-6-10-20(14-18)26(27,28)29/h3-14,30H,15H2,1-2H3
InChIKeyIHNNNBOUTULRJJ-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.71
Rot. Bonds5

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

3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (PubChem CID 110593951) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
PubChem CID110593951
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC Name3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1C
InChIInChI=1S/C26H21F3N2O2/c1-16-11-12-21(13-17(16)2)30-23-22(19-8-4-3-5-9-19)24(32)31(25(23)33)15-18-7-6-10-20(14-18)26(27,28)29/h3-14,30H,15H2,1-2H3
InChIKeyIHNNNBOUTULRJJ-UHFFFAOYSA-N
XLogP5.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.71
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-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110589029
3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594411
1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592786
3-(3,4-dimethylanilino)-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110594524
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
3-ethylsulfanyl-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110558412
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586197
1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588808
N-[4-[4-hydroxy-2,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]phenyl]acetamide
CID 110581286
1-benzyl-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110594470
3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594676

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione (CID 110593951) is 3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is IHNNNBOUTULRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-16-11-12-21(13-17(16)2)30-23-22(19-8-4-3-5-9-19)24(32)31(25(23)33)15-18-7-6-10-20(14-18)26(27,28)29/h3-14,30H,15H2,1-2H3.
What are the key properties of 3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione?
3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 450.46 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110593951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).