4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C20H21F3N4O3 — CID 146218433

IUPAC4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(=O)N1CCC(Oc2cccc3c2CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H21F3N4O3/c1-12(28)26-7-5-14(6-8-26)30-17-4-2-3-13-10-27(11-15(13)17)16-9-24-25-19(29)18(16)20(21,22)23/h2-4,9,14H,5-8,10-11H2,1H3,(H,25,29)
InChIKeyOZPUKHIKMUJBIJ-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.70
Rot. Bonds3

About 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218433) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218433
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(=O)N1CCC(Oc2cccc3c2CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H21F3N4O3/c1-12(28)26-7-5-14(6-8-26)30-17-4-2-3-13-10-27(11-15(13)17)16-9-24-25-19(29)18(16)20(21,22)23/h2-4,9,14H,5-8,10-11H2,1H3,(H,25,29)
InChIKeyOZPUKHIKMUJBIJ-UHFFFAOYSA-N
XLogP2.70
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

US10550105, Example 2
CID 154825669
US10550105, Example 225
CID 154825902
2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetic acid
CID 146217112
N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride
CID 146217116
5-(5-(Piperidin-4-yloxy)isoindolin-2-yl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 146217126
tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate
CID 146217163
4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218025
4-(5-fluoro-6-methoxy-1-methyl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218190
4-(5-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218193
N-methyl-N-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide
CID 146218265
4-[4-fluoro-7-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218281
4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218315

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218433) is 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(=O)N1CCC(Oc2cccc3c2CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1.
What is the InChIKey of 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is OZPUKHIKMUJBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-12(28)26-7-5-14(6-8-26)30-17-4-2-3-13-10-27(11-15(13)17)16-9-24-25-19(29)18(16)20(21,22)23/h2-4,9,14H,5-8,10-11H2,1H3,(H,25,29).
What are the key properties of 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 422.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).