[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C21H18F3N3O4 — CID 55375735

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4/c1-12(19(29)25-14-7-5-6-13(10-14)21(22,23)24)31-18(28)11-17-15-8-3-4-9-16(15)20(30)27(2)26-17/h3-10,12H,11H2,1-2H3,(H,25,29)
InChIKeyZIHCWQGDQLSZAU-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.07
Rot. Bonds5

About [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 55375735) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID55375735
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4/c1-12(19(29)25-14-7-5-6-13(10-14)21(22,23)24)31-18(28)11-17-15-8-3-4-9-16(15)20(30)27(2)26-17/h3-10,12H,11H2,1-2H3,(H,25,29)
InChIKeyZIHCWQGDQLSZAU-UHFFFAOYSA-N
XLogP3.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate with MolForge

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Related Compounds

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4006231
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 45353491
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55481547
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 43030034
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958909
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613311
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958934
ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
CID 15713970
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063535
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529889
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013678

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 55375735) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is CC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is ZIHCWQGDQLSZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-12(19(29)25-14-7-5-6-13(10-14)21(22,23)24)31-18(28)11-17-15-8-3-4-9-16(15)20(30)27(2)26-17/h3-10,12H,11H2,1-2H3,(H,25,29).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 433.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 55375735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).