4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C18H18F4N4O2 — CID 146218463

IUPAC4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3c(F)ccc(OC4CCNCC4)c3C2)c1C(F)(F)F
InChIInChI=1S/C18H18F4N4O2/c19-13-1-2-15(28-10-3-5-23-6-4-10)12-9-26(8-11(12)13)14-7-24-25-17(27)16(14)18(20,21)22/h1-2,7,10,23H,3-6,8-9H2,(H,25,27)
InChIKeyFNVHXBMAPHBJOD-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.58
Rot. Bonds3

About 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218463) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218463
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3c(F)ccc(OC4CCNCC4)c3C2)c1C(F)(F)F
InChIInChI=1S/C18H18F4N4O2/c19-13-1-2-15(28-10-3-5-23-6-4-10)12-9-26(8-11(12)13)14-7-24-25-17(27)16(14)18(20,21)22/h1-2,7,10,23H,3-6,8-9H2,(H,25,27)
InChIKeyFNVHXBMAPHBJOD-UHFFFAOYSA-N
XLogP2.58
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218463) is 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3c(F)ccc(OC4CCNCC4)c3C2)c1C(F)(F)F.
What is the InChIKey of 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is FNVHXBMAPHBJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c19-13-1-2-15(28-10-3-5-23-6-4-10)12-9-26(8-11(12)13)14-7-24-25-17(27)16(14)18(20,21)22/h1-2,7,10,23H,3-6,8-9H2,(H,25,27).
What are the key properties of 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 398.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).