N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride

C25H21ClF9N3O5 — CID 158765134

About N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride

N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride (PubChem CID 158765134) has the molecular formula C25H21ClF9N3O5 and a molecular weight of 649.89 g/mol. Its IUPAC name is N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride.

Molecular Properties

• Compound Name: N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride
• PubChem CID: 158765134
• Molecular Formula: C25H21ClF9N3O5
• Molecular Weight: 649.89 g/mol
• Exact Mass: 649.10
• IUPAC Name: N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride
• SMILES: CCC1CC(=O)N(Cc2ccc(NC(=O)C(F)(F)F)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1.O=C(Cl)C(F)(F)F
• InChI: InChI=1S/C23H21F6N3O4.C2ClF3O/c1-3-14-11-19(33)32(12-13-4-7-16(8-5-13)30-21(34)22(24,25)26)31-20(14)15-6-9-17(18(10-15)35-2)36-23(27,28)29;3-1(7)2(4,5)6/h4-10,14H,3,11-12H2,1-2H3,(H,30,34)
• InChIKey: IPDVQYOEWLNJQS-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.89
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride?

The IUPAC name of N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride (CID 158765134) is N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride.

What is the SMILES notation for N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride?

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

What is the InChIKey of N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride?

The InChIKey is IPDVQYOEWLNJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O4.C2ClF3O/c1-3-14-11-19(33)32(12-13-4-7-16(8-5-13)30-21(34)22(24,25)26)31-20(14)15-6-9-17(18(10-15)35-2)36-23(27,28)29;3-1(7)2(4,5)6/h4-10,14H,3,11-12H2,1-2H3,(H,30,34);.

What are the key properties of N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride?

N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride has a molecular weight of 649.89 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride is sourced from PubChem (CID 158765134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).