2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C21H17F4N3O4 — CID 121050162

IUPAC2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1OC
InChIInChI=1S/C21H17F4N3O4/c1-31-17-7-3-12(9-18(17)32-2)16-6-8-20(30)28(27-16)11-19(29)26-13-4-5-15(22)14(10-13)21(23,24)25/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyMYPDGAHLRDKFJZ-UHFFFAOYSA-N
MW451.38 g/mol
LogP3.72
Rot. Bonds6

About 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 121050162) has the molecular formula C21H17F4N3O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID121050162
Molecular FormulaC21H17F4N3O4
Molecular Weight451.38 g/mol
Exact Mass451.12
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1OC
InChIInChI=1S/C21H17F4N3O4/c1-31-17-7-3-12(9-18(17)32-2)16-6-8-20(30)28(27-16)11-19(29)26-13-4-5-15(22)14(10-13)21(23,24)25/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyMYPDGAHLRDKFJZ-UHFFFAOYSA-N
XLogP3.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224542
N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 41376369
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376359
N-(5-acetamido-2-methoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050271
N-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 46858983
ethyl 4-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376352
N-(4-butylphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7659999
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 52899588
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 121049762
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7659969
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
N-(4-methoxyphenyl)-2-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]acetamide
CID 41376671

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 121050162) is 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MYPDGAHLRDKFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4/c1-31-17-7-3-12(9-18(17)32-2)16-6-8-20(30)28(27-16)11-19(29)26-13-4-5-15(22)14(10-13)21(23,24)25/h3-10H,11H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 451.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 121050162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).