[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C20H16F3N3O6 — CID 46810427

IUPAC[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O6/c1-11(17(28)24-12-6-8-13(9-7-12)32-20(21,22)23)31-16(27)10-26-19(30)15-5-3-2-4-14(15)18(29)25-26/h2-9,11H,10H2,1H3,(H,24,28)(H,25,29)
InChIKeyWYDKMMBJHUICNA-UHFFFAOYSA-N
MW451.36 g/mol
LogP2.16
Rot. Bonds6

About [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 46810427) has the molecular formula C20H16F3N3O6 and a molecular weight of 451.36 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID46810427
Molecular FormulaC20H16F3N3O6
Molecular Weight451.36 g/mol
Exact Mass451.10
IUPAC Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O6/c1-11(17(28)24-12-6-8-13(9-7-12)32-20(21,22)23)31-16(27)10-26-19(30)15-5-3-2-4-14(15)18(29)25-26/h2-9,11H,10H2,1H3,(H,24,28)(H,25,29)
InChIKeyWYDKMMBJHUICNA-UHFFFAOYSA-N
XLogP2.16
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24687824
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165095
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165096
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2415365
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003566
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225974
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 17477729
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 55419563
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225978

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 46810427) is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CC(OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is WYDKMMBJHUICNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O6/c1-11(17(28)24-12-6-8-13(9-7-12)32-20(21,22)23)31-16(27)10-26-19(30)15-5-3-2-4-14(15)18(29)25-26/h2-9,11H,10H2,1H3,(H,24,28)(H,25,29).
What are the key properties of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 451.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 46810427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).