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

C20H20F4N4O3 — CID 146218594

IUPAC4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(=O)N1CCC(Oc2cc3c(cc2F)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H20F4N4O3/c1-11(29)27-4-2-14(3-5-27)31-17-7-13-10-28(9-12(13)6-15(17)21)16-8-25-26-19(30)18(16)20(22,23)24/h6-8,14H,2-5,9-10H2,1H3,(H,26,30)
InChIKeyUIABMMHIGTYVAQ-UHFFFAOYSA-N
MW440.40 g/mol
LogP2.84
Rot. Bonds3

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

4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218594) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218594
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(=O)N1CCC(Oc2cc3c(cc2F)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H20F4N4O3/c1-11(29)27-4-2-14(3-5-27)31-17-7-13-10-28(9-12(13)6-15(17)21)16-8-25-26-19(30)18(16)20(22,23)24/h6-8,14H,2-5,9-10H2,1H3,(H,26,30)
InChIKeyUIABMMHIGTYVAQ-UHFFFAOYSA-N
XLogP2.84
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218594) is 4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(=O)N1CCC(Oc2cc3c(cc2F)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1.
What is the InChIKey of 4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UIABMMHIGTYVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-11(29)27-4-2-14(3-5-27)31-17-7-13-10-28(9-12(13)6-15(17)21)16-8-25-26-19(30)18(16)20(22,23)24/h6-8,14H,2-5,9-10H2,1H3,(H,26,30).
What are the key properties of 4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 440.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).