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

C₁₉H₂₀F₄N₄O₂ — CID 154825688

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

5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825688) has the molecular formula C₁₉H₂₀F₄N₄O₂ and a molecular weight of 412.39 g/mol. Its IUPAC name is 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
• PubChem CID: 154825688
• Molecular Formula: C₁₉H₂₀F₄N₄O₂
• Molecular Weight: 412.39 g/mol
• Exact Mass: 412.15
• IUPAC Name: 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
• SMILES: O=C1N=NC=C(N2Cc3cc(F)c(OCC4CCNCC4)cc3C2)C1C(F)(F)F
• InChI: InChI=1S/C19H20F4N4O2/c20-14-5-12-8-27(15-7-25-26-18(28)17(15)19(21,22)23)9-13(12)6-16(14)29-10-11-1-3-24-4-2-11/h5-7,11,17,24H,1-4,8-10H2
• InChIKey: OOZJIYMSLGUXBF-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.39
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?

The IUPAC name of 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825688) is 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

What is the SMILES notation for 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?

The canonical SMILES for 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cc(F)c(OCC4CCNCC4)cc3C2)C1C(F)(F)F.

What is the InChIKey of 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?

The InChIKey is OOZJIYMSLGUXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c20-14-5-12-8-27(15-7-25-26-18(28)17(15)19(21,22)23)9-13(12)6-16(14)29-10-11-1-3-24-4-2-11/h5-7,11,17,24H,1-4,8-10H2.

What are the key properties of 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?

5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 412.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154825688 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.