2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one

C24H15F3N4O2 — CID 50928283

IUPAC2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCc1ccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H15F3N4O2/c1-14-9-11-17(12-10-14)31-23(32)19-8-3-2-7-18(19)20(29-31)22-28-21(30-33-22)15-5-4-6-16(13-15)24(25,26)27/h2-13H,1H3
InChIKeyKRGBJTOBLUBVFK-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.43
Rot. Bonds3

About 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one

2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one (PubChem CID 50928283) has the molecular formula C24H15F3N4O2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
PubChem CID50928283
Molecular FormulaC24H15F3N4O2
Molecular Weight448.40 g/mol
Exact Mass448.11
IUPAC Name2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCc1ccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H15F3N4O2/c1-14-9-11-17(12-10-14)31-23(32)19-8-3-2-7-18(19)20(29-31)22-28-21(30-33-22)15-5-4-6-16(13-15)24(25,26)27/h2-13H,1H3
InChIKeyKRGBJTOBLUBVFK-UHFFFAOYSA-N
XLogP5.43
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928433
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 53082896
2-(3-methylsulfanylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928434
2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928378
2-(4-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928371
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylphenyl)phthalazin-1-one
CID 50928440
2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082951
2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 51364376
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
CID 50928243
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)phthalazin-1-one
CID 50928304

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The IUPAC name of 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one (CID 50928283) is 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one is Cc1ccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The InChIKey is KRGBJTOBLUBVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2/c1-14-9-11-17(12-10-14)31-23(32)19-8-3-2-7-18(19)20(29-31)22-28-21(30-33-22)15-5-4-6-16(13-15)24(25,26)27/h2-13H,1H3.
What are the key properties of 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one has a molecular weight of 448.40 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one is sourced from PubChem (CID 50928283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).