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

C20H23F3N4O2 — CID 154825890

IUPAC5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cccc(OCCN4CCCCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)18-16(11-24-25-19(18)28)27-12-14-5-4-6-17(15(14)13-27)29-10-9-26-7-2-1-3-8-26/h4-6,11,18H,1-3,7-10,12-13H2
InChIKeyCERYPNDIGRRUDN-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.88
Rot. Bonds5

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

5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825890) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825890
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cccc(OCCN4CCCCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)18-16(11-24-25-19(18)28)27-12-14-5-4-6-17(15(14)13-27)29-10-9-26-7-2-1-3-8-26/h4-6,11,18H,1-3,7-10,12-13H2
InChIKeyCERYPNDIGRRUDN-UHFFFAOYSA-N
XLogP3.88
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825890) is 5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cccc(OCCN4CCCCC4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is CERYPNDIGRRUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-20(22,23)18-16(11-24-25-19(18)28)27-12-14-5-4-6-17(15(14)13-27)29-10-9-26-7-2-1-3-8-26/h4-6,11,18H,1-3,7-10,12-13H2.
What are the key properties of 5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 408.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-piperidin-1-ylethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).