[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C20H16F3N3O4 — CID 4006231

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O4/c1-11(17(27)24-13-7-5-6-12(10-13)20(21,22)23)30-19(29)16-14-8-3-4-9-15(14)18(28)26(2)25-16/h3-11H,1-2H3,(H,24,27)
InChIKeyBXIKKFYSTXZFSS-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.14
Rot. Bonds4

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

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 4006231) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID4006231
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCC(OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O4/c1-11(17(27)24-13-7-5-6-12(10-13)20(21,22)23)30-19(29)16-14-8-3-4-9-15(14)18(28)26(2)25-16/h3-11H,1-2H3,(H,24,27)
InChIKeyBXIKKFYSTXZFSS-UHFFFAOYSA-N
XLogP3.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375735
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529889
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2638807
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7674950
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 8606015
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675303
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 4006231) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CC(OC(=O)c1nn(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] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BXIKKFYSTXZFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-11(17(27)24-13-7-5-6-12(10-13)20(21,22)23)30-19(29)16-14-8-3-4-9-15(14)18(28)26(2)25-16/h3-11H,1-2H3,(H,24,27).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 419.36 g/mol, XLogP of 3.14, 4 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] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4006231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).