2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C20H14F3N3O4 — CID 41376457

IUPAC2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N3O4/c21-20(22,23)13-2-4-14(5-3-13)24-18(27)10-26-19(28)8-6-15(25-26)12-1-7-16-17(9-12)30-11-29-16/h1-9H,10-11H2,(H,24,27)
InChIKeyXLHRSMBXDKRKPF-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.30
Rot. Bonds4

About 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 41376457) has the molecular formula C20H14F3N3O4 and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID41376457
Molecular FormulaC20H14F3N3O4
Molecular Weight417.34 g/mol
Exact Mass417.09
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F3N3O4/c21-20(22,23)13-2-4-14(5-3-13)24-18(27)10-26-19(28)8-6-15(25-26)12-1-7-16-17(9-12)30-11-29-16/h1-9H,10-11H2,(H,24,27)
InChIKeyXLHRSMBXDKRKPF-UHFFFAOYSA-N
XLogP3.30
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 41376457) is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XLHRSMBXDKRKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4/c21-20(22,23)13-2-4-14(5-3-13)24-18(27)10-26-19(28)8-6-15(25-26)12-1-7-16-17(9-12)30-11-29-16/h1-9H,10-11H2,(H,24,27).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 417.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 41376457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).