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

C20H21F3N4O3 — CID 154825902

IUPAC5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2cccc3c2CN(C2=CN=NC(=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/h2-4,9,14,18H,5-8,10-11H2,1H3
InChIKeyCCSRFGFCWFDAEM-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.40
Rot. Bonds3

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

5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825902) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825902
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2cccc3c2CN(C2=CN=NC(=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/h2-4,9,14,18H,5-8,10-11H2,1H3
InChIKeyCCSRFGFCWFDAEM-UHFFFAOYSA-N
XLogP3.40
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825902) is 5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CC(=O)N1CCC(Oc2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is CCSRFGFCWFDAEM-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/h2-4,9,14,18H,5-8,10-11H2,1H3.
What are the key properties of 5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 422.41 g/mol, XLogP of 3.40, 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-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).