2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

C22H16F3N5O6 — CID 53367261

IUPAC2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H16F3N5O6/c23-22(24,25)35-14-3-1-2-13(9-14)26-18(31)10-30-19(32)7-5-15(28-30)21-27-20(29-36-21)12-4-6-16-17(8-12)34-11-33-16/h1-4,6,8-9H,5,7,10-11H2,(H,26,31)
InChIKeyXXFIAZLGPJYNQW-UHFFFAOYSA-N
MW503.39 g/mol
LogP3.33
Rot. Bonds6

About 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 53367261) has the molecular formula C22H16F3N5O6 and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID53367261
Molecular FormulaC22H16F3N5O6
Molecular Weight503.39 g/mol
Exact Mass503.11
IUPAC Name2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H16F3N5O6/c23-22(24,25)35-14-3-1-2-13(9-14)26-18(31)10-30-19(32)7-5-15(28-30)21-27-20(29-36-21)12-4-6-16-17(8-12)34-11-33-16/h1-4,6,8-9H,5,7,10-11H2,(H,26,31)
InChIKeyXXFIAZLGPJYNQW-UHFFFAOYSA-N
XLogP3.33
TPSA128.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53367259
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 53367212
methyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate
CID 53367233
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-methylphenyl)acetamide
CID 53367193
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 53367215
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 53367267
butyl 4-[[2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]acetyl]amino]benzoate
CID 53367235
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 53367203
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-methyl-N-phenylacetamide
CID 71823910
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-methyl-N-propylacetamide
CID 71823845
N-(3,4-dimethoxyphenyl)-2-[6-oxo-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,5-dihydropyridazin-1-yl]acetamide
CID 53367143
N-(4-fluorophenyl)-2-[6-oxo-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-4,5-dihydropyridazin-1-yl]acetamide
CID 53157196

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide (CID 53367261) is 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is XXFIAZLGPJYNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O6/c23-22(24,25)35-14-3-1-2-13(9-14)26-18(31)10-30-19(32)7-5-15(28-30)21-27-20(29-36-21)12-4-6-16-17(8-12)34-11-33-16/h1-4,6,8-9H,5,7,10-11H2,(H,26,31).
What are the key properties of 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 503.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 53367261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).