5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C20H20F4N4O3 — CID 154825669

IUPAC5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2ccc(F)c3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H20F4N4O3/c1-11(29)27-6-4-12(5-7-27)31-17-3-2-15(21)13-9-28(10-14(13)17)16-8-25-26-19(30)18(16)20(22,23)24/h2-3,8,12,18H,4-7,9-10H2,1H3
InChIKeyATRDBFKJUWWBOH-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.54
Rot. Bonds3

About 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825669) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825669
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2ccc(F)c3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H20F4N4O3/c1-11(29)27-6-4-12(5-7-27)31-17-3-2-15(21)13-9-28(10-14(13)17)16-8-25-26-19(30)18(16)20(22,23)24/h2-3,8,12,18H,4-7,9-10H2,1H3
InChIKeyATRDBFKJUWWBOH-UHFFFAOYSA-N
XLogP3.54
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one with MolForge

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Related Compounds

US10550105, Example 1
CID 154825668
US10550105, Example 3
CID 154825670
US10550105, Example 4
CID 154825671
US10550105, Example 5
CID 154825672
US10550105, Example 19
CID 154825687
US10550105, Example 20
CID 154825688
US10550105, Example 21
CID 154825689
US10550105, Example 22
CID 154825690
US10550105, Example 50
CID 154825720
US10550105, Example 53
CID 154825723
US10550105, Example 54
CID 154825724
US10550105, Example 55
CID 154825725

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825669) is 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CC(=O)N1CCC(Oc2ccc(F)c3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is ATRDBFKJUWWBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-11(29)27-6-4-12(5-7-27)31-17-3-2-15(21)13-9-28(10-14(13)17)16-8-25-26-19(30)18(16)20(22,23)24/h2-3,8,12,18H,4-7,9-10H2,1H3.
What are the key properties of 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 440.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-acetylpiperidin-4-yl)oxy-7-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).