1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C26H22F3N3O4 — CID 57410455

About 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 57410455) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 57410455
• Molecular Formula: C26H22F3N3O4
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.16
• IUPAC Name: 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
• InChI: InChI=1S/C26H22F3N3O4/c1-14(2)16-5-7-18(8-6-16)23(33)21-22(17-9-11-19(12-10-17)36-26(27,28)29)32(25(35)24(21)34)20-13-4-15(3)30-31-20/h4-14,21-22H,1-3H3
• InChIKey: OMVGZSFVNIMRQE-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 89.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 57410455) is 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.

What is the InChIKey of 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is OMVGZSFVNIMRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-14(2)16-5-7-18(8-6-16)23(33)21-22(17-9-11-19(12-10-17)36-26(27,28)29)32(25(35)24(21)34)20-13-4-15(3)30-31-20/h4-14,21-22H,1-3H3.

What are the key properties of 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 497.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 57410455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).