3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one

C18H20F3N3O2 — CID 23371603

IUPAC3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C2=CCN(CC(O)c3ccccc3C(F)(F)F)CC2)=NN1
InChIInChI=1S/C18H20F3N3O2/c19-18(20,21)14-4-2-1-3-13(14)16(25)11-24-9-7-12(8-10-24)15-5-6-17(26)23-22-15/h1-4,7,16,25H,5-6,8-11H2,(H,23,26)
InChIKeyPGKGRQKYPBTFSR-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.64
Rot. Bonds4

About 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one

3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 23371603) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID23371603
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C2=CCN(CC(O)c3ccccc3C(F)(F)F)CC2)=NN1
InChIInChI=1S/C18H20F3N3O2/c19-18(20,21)14-4-2-1-3-13(14)16(25)11-24-9-7-12(8-10-24)15-5-6-17(26)23-22-15/h1-4,7,16,25H,5-6,8-11H2,(H,23,26)
InChIKeyPGKGRQKYPBTFSR-UHFFFAOYSA-N
XLogP2.64
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 23371603) is 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C2=CCN(CC(O)c3ccccc3C(F)(F)F)CC2)=NN1.
What is the InChIKey of 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is PGKGRQKYPBTFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c19-18(20,21)14-4-2-1-3-13(14)16(25)11-24-9-7-12(8-10-24)15-5-6-17(26)23-22-15/h1-4,7,16,25H,5-6,8-11H2,(H,23,26).
What are the key properties of 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one?
3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 367.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 23371603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).