4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide

C33H34F3N3O3 — CID 70142121

About 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide

4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide (PubChem CID 70142121) has the molecular formula C33H34F3N3O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide
• PubChem CID: 70142121
• Molecular Formula: C33H34F3N3O3
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.26
• IUPAC Name: 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide
• SMILES: C=C(O)CCc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)CCC3=O)cc2)C(C)C(F)(F)F)c1C
• InChI: InChI=1S/C33H34F3N3O3/c1-21(40)12-15-25-10-7-11-28(22(25)2)37-32(42)31(23(3)33(34,35)36)27-16-13-24(14-17-27)20-39-30(41)19-18-29(38-39)26-8-5-4-6-9-26/h4-11,13-14,16-17,23,31,40H,1,12,15,18-20H2,2-3H3,(H,37,42)
• InChIKey: PWBHEWFMZMDIDW-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide?

The IUPAC name of 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide (CID 70142121) is 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide.

What is the SMILES notation for 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide?

The canonical SMILES for 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide is C=C(O)CCc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)CCC3=O)cc2)C(C)C(F)(F)F)c1C.

What is the InChIKey of 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide?

The InChIKey is PWBHEWFMZMDIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O3/c1-21(40)12-15-25-10-7-11-28(22(25)2)37-32(42)31(23(3)33(34,35)36)27-16-13-24(14-17-27)20-39-30(41)19-18-29(38-39)26-8-5-4-6-9-26/h4-11,13-14,16-17,23,31,40H,1,12,15,18-20H2,2-3H3,(H,37,42).

What are the key properties of 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide?

4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide has a molecular weight of 577.65 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-[3-(3-hydroxybut-3-enyl)-2-methylphenyl]-3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanamide is sourced from PubChem (CID 70142121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).