3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione

C25H21FN2O2 — CID 110573373

IUPAC3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H21FN2O2/c1-17-8-10-19(11-9-17)22-23(27(2)16-18-6-4-3-5-7-18)25(30)28(24(22)29)21-14-12-20(26)13-15-21/h3-15H,16H2,1-2H3
InChIKeyVQBNSXKDWVCIIY-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.55
Rot. Bonds5

About 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione

3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573373) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573373
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H21FN2O2/c1-17-8-10-19(11-9-17)22-23(27(2)16-18-6-4-3-5-7-18)25(30)28(24(22)29)21-14-12-20(26)13-15-21/h3-15H,16H2,1-2H3
InChIKeyVQBNSXKDWVCIIY-UHFFFAOYSA-N
XLogP4.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573373) is 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is VQBNSXKDWVCIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-17-8-10-19(11-9-17)22-23(27(2)16-18-6-4-3-5-7-18)25(30)28(24(22)29)21-14-12-20(26)13-15-21/h3-15H,16H2,1-2H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 400.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).