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

C25H19F3N2O3 — CID 110593933

IUPAC3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1
InChIInChI=1S/C25H19F3N2O3/c1-15-12-16(2)14-18(13-15)29-22-21(17-6-4-3-5-7-17)23(31)30(24(22)32)19-8-10-20(11-9-19)33-25(26,27)28/h3-14,29H,1-2H3
InChIKeyBABNGPHOSHKFIO-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.60
Rot. Bonds5

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

3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110593933) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID110593933
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1
InChIInChI=1S/C25H19F3N2O3/c1-15-12-16(2)14-18(13-15)29-22-21(17-6-4-3-5-7-17)23(31)30(24(22)32)19-8-10-20(11-9-19)33-25(26,27)28/h3-14,29H,1-2H3
InChIKeyBABNGPHOSHKFIO-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-(4-methoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593936
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
3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593941
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110593620
3-(3,5-dimethylanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593263
1-(3-methoxyphenyl)-3-phenyl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110593979
3-(3,5-dimethylanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595207
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
3-(3-methoxyanilino)-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110596141
3-(3,5-dimethylanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600229
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110595951

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 110593933) is 3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is BABNGPHOSHKFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-15-12-16(2)14-18(13-15)29-22-21(17-6-4-3-5-7-17)23(31)30(24(22)32)19-8-10-20(11-9-19)33-25(26,27)28/h3-14,29H,1-2H3.
What are the key properties of 3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3-(3,5-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-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110593933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).