3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

C25H19F3N2O4 — CID 110597215

IUPAC3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C25H19F3N2O4/c1-33-19-12-11-15(13-20(19)34-2)21-22(29-17-8-6-7-16(14-17)25(26,27)28)24(32)30(23(21)31)18-9-4-3-5-10-18/h3-14,29H,1-2H3
InChIKeyPNEAEGVBKNQTHH-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.12
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 110597215) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID110597215
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C25H19F3N2O4/c1-33-19-12-11-15(13-20(19)34-2)21-22(29-17-8-6-7-16(14-17)25(26,27)28)24(32)30(23(21)31)18-9-4-3-5-10-18/h3-14,29H,1-2H3
InChIKeyPNEAEGVBKNQTHH-UHFFFAOYSA-N
XLogP5.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)-1-phenylpyrrole-2,5-dione
CID 110597211
3-anilino-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597256
N-[4-[2,5-dioxo-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrol-3-yl]phenyl]acetamide
CID 110596724
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595966
3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110597204
1-(3-methylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595609
1-(2,4-dimethoxyphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595630
3-(3-methoxyanilino)-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110596141
1-(4-ethylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595340
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110593323
3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110597229

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 110597215) is 3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is COc1ccc(C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is PNEAEGVBKNQTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c1-33-19-12-11-15(13-20(19)34-2)21-22(29-17-8-6-7-16(14-17)25(26,27)28)24(32)30(23(21)31)18-9-4-3-5-10-18/h3-14,29H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 468.43 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110597215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).