[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C15H12F3N3O5 — CID 8776788

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H12F3N3O5/c1-7(14(24)19-9-3-2-8(16)12(17)13(9)18)26-11(23)6-21-5-4-10(22)20-15(21)25/h2-5,7H,6H2,1H3,(H,19,24)(H,20,22,25)/t7-/m1/s1
InChIKeyGDXSDIJJKFKAJZ-SSDOTTSWSA-N
MW371.27 g/mol
LogP0.52
Rot. Bonds5

About [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 8776788) has the molecular formula C15H12F3N3O5 and a molecular weight of 371.27 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID8776788
Molecular FormulaC15H12F3N3O5
Molecular Weight371.27 g/mol
Exact Mass371.07
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H12F3N3O5/c1-7(14(24)19-9-3-2-8(16)12(17)13(9)18)26-11(23)6-21-5-4-10(22)20-15(21)25/h2-5,7H,6H2,1H3,(H,19,24)(H,20,22,25)/t7-/m1/s1
InChIKeyGDXSDIJJKFKAJZ-SSDOTTSWSA-N
XLogP0.52
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9064137
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632935
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063596
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30261686
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7633040
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602294
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063535
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727697
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804457
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063716
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 8776788) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is C[C@@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is GDXSDIJJKFKAJZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H12F3N3O5/c1-7(14(24)19-9-3-2-8(16)12(17)13(9)18)26-11(23)6-21-5-4-10(22)20-15(21)25/h2-5,7H,6H2,1H3,(H,19,24)(H,20,22,25)/t7-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 371.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 8776788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).