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

C25H19F3N2O3 — CID 110593941

IUPAC3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1C
InChIInChI=1S/C25H19F3N2O3/c1-15-7-6-10-20(16(15)2)29-22-21(17-8-4-3-5-9-17)23(31)30(24(22)32)18-11-13-19(14-12-18)33-25(26,27)28/h3-14,29H,1-2H3
InChIKeyMNCDWNWUBFHYOT-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.60
Rot. Bonds5

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

3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110593941) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID110593941
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1C
InChIInChI=1S/C25H19F3N2O3/c1-15-7-6-10-20(16(15)2)29-22-21(17-8-4-3-5-9-17)23(31)30(24(22)32)18-11-13-19(14-12-18)33-25(26,27)28/h3-14,29H,1-2H3
InChIKeyMNCDWNWUBFHYOT-UHFFFAOYSA-N
XLogP5.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.60
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-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593933
3-(4-methoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593936
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586852
1-(4-ethylphenyl)-3-phenyl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110595324
3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593939
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593544
1-(3-chloro-4-fluorophenyl)-3-(2,3-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595486
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110599825
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588294
3-(2,3-dimethylanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593913
N-[4-[4-(2,3-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596732
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588396

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 110593941) is 3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is Cc1cccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1C.
What is the InChIKey of 3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is MNCDWNWUBFHYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-15-7-6-10-20(16(15)2)29-22-21(17-8-4-3-5-9-17)23(31)30(24(22)32)18-11-13-19(14-12-18)33-25(26,27)28/h3-14,29H,1-2H3.
What are the key properties of 3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 452.43 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110593941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).