1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

C25H19F3N2O3 — CID 110592786

IUPAC1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H19F3N2O3/c1-33-20-12-10-17(11-13-20)21-22(29-19-9-5-8-18(14-19)25(26,27)28)24(32)30(23(21)31)15-16-6-3-2-4-7-16/h2-14,29H,15H2,1H3
InChIKeyBTEGMCXCRUXDBT-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.11
Rot. Bonds6

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

1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 110592786) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID110592786
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H19F3N2O3/c1-33-20-12-10-17(11-13-20)21-22(29-19-9-5-8-18(14-19)25(26,27)28)24(32)30(23(21)31)15-16-6-3-2-4-7-16/h2-14,29H,15H2,1H3
InChIKeyBTEGMCXCRUXDBT-UHFFFAOYSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.11
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

1-ethyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592844
3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592708
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594411
1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690
3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110593951
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110593323
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110589029
1-(2,4-dimethoxyphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595630
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647
3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110586310

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 110592786) is 1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is COc1ccc(C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is BTEGMCXCRUXDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-33-20-12-10-17(11-13-20)21-22(29-19-9-5-8-18(14-19)25(26,27)28)24(32)30(23(21)31)15-16-6-3-2-4-7-16/h2-14,29H,15H2,1H3.
What are the key properties of 1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 452.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110592786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).