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

C21H22F4N4O3 — CID 154825672

IUPAC5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3C)CC1
InChIInChI=1S/C21H22F4N4O3/c1-11-15-8-18(32-14-3-5-28(6-4-14)12(2)30)16(22)7-13(15)10-29(11)17-9-26-27-20(31)19(17)21(23,24)25/h7-9,11,14,19H,3-6,10H2,1-2H3
InChIKeyHQBWBSIFEAKUOU-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.10
Rot. Bonds3

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

5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825672) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is 5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825672
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3C)CC1
InChIInChI=1S/C21H22F4N4O3/c1-11-15-8-18(32-14-3-5-28(6-4-14)12(2)30)16(22)7-13(15)10-29(11)17-9-26-27-20(31)19(17)21(23,24)25/h7-9,11,14,19H,3-6,10H2,1-2H3
InChIKeyHQBWBSIFEAKUOU-UHFFFAOYSA-N
XLogP4.10
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825672) is 5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CC(=O)N1CCC(Oc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3C)CC1.
What is the InChIKey of 5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is HQBWBSIFEAKUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-11-15-8-18(32-14-3-5-28(6-4-14)12(2)30)16(22)7-13(15)10-29(11)17-9-26-27-20(31)19(17)21(23,24)25/h7-9,11,14,19H,3-6,10H2,1-2H3.
What are the key properties of 5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 454.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-acetylpiperidin-4-yl)oxy-5-fluoro-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).