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

C30H29F3N4O5 — CID 57410458

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

1-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 57410458) has the molecular formula C30H29F3N4O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is 1-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 57410458
• Molecular Formula: C30H29F3N4O5
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.21
• IUPAC Name: 1-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CC(C)c1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(CN4CCOCC4)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H29F3N4O5/c1-18(2)19-3-5-21(6-4-19)27(38)25-26(20-7-10-23(11-8-20)42-30(31,32)33)37(29(40)28(25)39)24-12-9-22(34-35-24)17-36-13-15-41-16-14-36/h3-12,18,25-26H,13-17H2,1-2H3
• InChIKey: UXNCARKTDSSZBE-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 1-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 57410458) is 1-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is CC(C)c1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(CN4CCOCC4)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.

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

The InChIKey is UXNCARKTDSSZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O5/c1-18(2)19-3-5-21(6-4-19)27(38)25-26(20-7-10-23(11-8-20)42-30(31,32)33)37(29(40)28(25)39)24-12-9-22(34-35-24)17-36-13-15-41-16-14-36/h3-12,18,25-26H,13-17H2,1-2H3.

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

1-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 582.58 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 57410458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).