6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one

C20H26F3N3O2 — CID 57395870

IUPAC6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(c2ccc(OCCCN3CCCCC3)cc2)=NN1CC(F)(F)F
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)15-26-19(27)10-9-18(24-26)16-5-7-17(8-6-16)28-14-4-13-25-11-2-1-3-12-25/h5-8H,1-4,9-15H2
InChIKeyYBCATEZOXUMASY-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.83
Rot. Bonds7

About 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one

6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one (PubChem CID 57395870) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one
PubChem CID57395870
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(c2ccc(OCCCN3CCCCC3)cc2)=NN1CC(F)(F)F
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)15-26-19(27)10-9-18(24-26)16-5-7-17(8-6-16)28-14-4-13-25-11-2-1-3-12-25/h5-8H,1-4,9-15H2
InChIKeyYBCATEZOXUMASY-UHFFFAOYSA-N
XLogP3.83
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 24993178
CID 24993178
CID 24994127
CID 24994127
CID 54753626
CID 54753626
CID 54753627
CID 54753627
CID 56658547
CID 56658547
CID 56835090
CID 56835090
CID 57396087
CID 57396087
CID 57397654
CID 57397654
CID 57403054
CID 57403054
CID 76321713
CID 76321713
CID 76328873
CID 76328873
CID 1475385
CID 1475385

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one (CID 57395870) is 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one is O=C1CCC(c2ccc(OCCCN3CCCCC3)cc2)=NN1CC(F)(F)F.
What is the InChIKey of 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one?
The InChIKey is YBCATEZOXUMASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c21-20(22,23)15-26-19(27)10-9-18(24-26)16-5-7-17(8-6-16)28-14-4-13-25-11-2-1-3-12-25/h5-8H,1-4,9-15H2.
What are the key properties of 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one?
6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one has a molecular weight of 397.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 57395870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).