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

C19H20F4N4O2 — CID 154825688

IUPAC5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(F)c(OCC4CCNCC4)cc3C2)C1C(F)(F)F
InChIInChI=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
InChIKeyOOZJIYMSLGUXBF-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.53
Rot. Bonds4

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 Name5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825688
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name5-[5-fluoro-6-(piperidin-4-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cc(F)c(OCC4CCNCC4)cc3C2)C1C(F)(F)F
InChIInChI=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
InChIKeyOOZJIYMSLGUXBF-UHFFFAOYSA-N
XLogP3.53
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).