N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C19H13F3N4O2 — CID 70851045

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C19H13F3N4O2/c1-26-18(28)14-5-3-2-4-13(14)16(25-26)9-17(27)24-12-7-6-11(10-23)15(8-12)19(20,21)22/h2-8H,9H2,1H3,(H,24,27)
InChIKeyBQEJPHGJMHASAD-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.01
Rot. Bonds3

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 70851045) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID70851045
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C19H13F3N4O2/c1-26-18(28)14-5-3-2-4-13(14)16(25-26)9-17(27)24-12-7-6-11(10-23)15(8-12)19(20,21)22/h2-8H,9H2,1H3,(H,24,27)
InChIKeyBQEJPHGJMHASAD-UHFFFAOYSA-N
XLogP3.01
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-arylphthalazin-1(2H)-3,4-Di-F
CID 56835134
3-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 970816
N-(4-fluorophenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 709340
4-Methyl-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 890123
2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(4-methylphenyl)acetamide
CID 600118
N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}-2-(trifluoromethyl)benzamide
CID 23647030
N-[3-(4-cyanophenyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 71453773
3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide
CID 162658234
N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756039
N-(2,4-dimethylphenyl)-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide
CID 648380
2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-N-o-tolyl-acetamide
CID 745849
N,N-diethyl-4-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]benzamide
CID 1306519

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 70851045) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is Cn1nc(CC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is BQEJPHGJMHASAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c1-26-18(28)14-5-3-2-4-13(14)16(25-26)9-17(27)24-12-7-6-11(10-23)15(8-12)19(20,21)22/h2-8H,9H2,1H3,(H,24,27).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 386.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 70851045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).