N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide

C24H24F5N3O4 — CID 18623510

About N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide

N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 18623510) has the molecular formula C24H24F5N3O4 and a molecular weight of 513.46 g/mol. Its IUPAC name is N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

• Compound Name: N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
• PubChem CID: 18623510
• Molecular Formula: C24H24F5N3O4
• Molecular Weight: 513.46 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
• SMILES: CCC1CC(=O)N(Cc2ccc(NC(=O)C(F)(F)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H24F5N3O4/c1-4-15-12-20(33)32(31-21(15)16-7-10-18(35-2)19(11-16)36-3)13-14-5-8-17(9-6-14)30-22(34)23(25,26)24(27,28)29/h5-11,15H,4,12-13H2,1-3H3,(H,30,34)
• InChIKey: LSFVJFOCSYCHAI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

The IUPAC name of N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide (CID 18623510) is N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide.

What is the SMILES notation for N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

The canonical SMILES for N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide is CCC1CC(=O)N(Cc2ccc(NC(=O)C(F)(F)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC)c1.

What is the InChIKey of N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

The InChIKey is LSFVJFOCSYCHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N3O4/c1-4-15-12-20(33)32(31-21(15)16-7-10-18(35-2)19(11-16)36-3)13-14-5-8-17(9-6-14)30-22(34)23(25,26)24(27,28)29/h5-11,15H,4,12-13H2,1-3H3,(H,30,34).

What are the key properties of N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide?

N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 513.46 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 18623510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).