4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one

C22H14F3N3O2 — CID 58447347

IUPAC4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]nc(-c3ccccn3)c2c1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)15-5-3-4-13(10-15)11-19(29)14-7-8-16-17(12-14)20(27-28-21(16)30)18-6-1-2-9-26-18/h1-10,12H,11H2,(H,28,30)
InChIKeyAHUOKBAKEBLYBP-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.43
Rot. Bonds4

About 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one

4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one (PubChem CID 58447347) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
PubChem CID58447347
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]nc(-c3ccccn3)c2c1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)15-5-3-4-13(10-15)11-19(29)14-7-8-16-17(12-14)20(27-28-21(16)30)18-6-1-2-9-26-18/h1-10,12H,11H2,(H,28,30)
InChIKeyAHUOKBAKEBLYBP-UHFFFAOYSA-N
XLogP4.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The IUPAC name of 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one (CID 58447347) is 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one is O=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]nc(-c3ccccn3)c2c1.
What is the InChIKey of 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The InChIKey is AHUOKBAKEBLYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c23-22(24,25)15-5-3-4-13(10-15)11-19(29)14-7-8-16-17(12-14)20(27-28-21(16)30)18-6-1-2-9-26-18/h1-10,12H,11H2,(H,28,30).
What are the key properties of 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one has a molecular weight of 409.37 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-yl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one is sourced from PubChem (CID 58447347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).