2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H19F3N4O3 — CID 25249869

IUPAC2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)n2)ccc1C
InChIInChI=1S/C22H19F3N4O3/c1-13-7-8-15(11-19(13)26-14(2)30)17-9-10-21(32)29(28-17)12-20(31)27-18-6-4-3-5-16(18)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeySPUHWAGJLOUQHB-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.83
Rot. Bonds5

About 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 25249869) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID25249869
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)n2)ccc1C
InChIInChI=1S/C22H19F3N4O3/c1-13-7-8-15(11-19(13)26-14(2)30)17-9-10-21(32)29(28-17)12-20(31)27-18-6-4-3-5-16(18)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeySPUHWAGJLOUQHB-UHFFFAOYSA-N
XLogP3.83
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 25249869) is 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)n2)ccc1C.
What is the InChIKey of 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SPUHWAGJLOUQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13-7-8-15(11-19(13)26-14(2)30)17-9-10-21(32)29(28-17)12-20(31)27-18-6-4-3-5-16(18)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 444.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-acetamido-4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25249869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).