[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C17H16F3N3O3S — CID 2341463

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N3O3S/c1-10-6-11(2)22-16(21-10)27-9-15(25)26-8-14(24)23-13-5-3-4-12(7-13)17(18,19)20/h3-7H,8-9H2,1-2H3,(H,23,24)
InChIKeyFMGBNYZTQZTNAR-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.39
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 2341463) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID2341463
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N3O3S/c1-10-6-11(2)22-16(21-10)27-9-15(25)26-8-14(24)23-13-5-3-4-12(7-13)17(18,19)20/h3-7H,8-9H2,1-2H3,(H,23,24)
InChIKeyFMGBNYZTQZTNAR-UHFFFAOYSA-N
XLogP3.39
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 2341463) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is FMGBNYZTQZTNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-10-6-11(2)22-16(21-10)27-9-15(25)26-8-14(24)23-13-5-3-4-12(7-13)17(18,19)20/h3-7H,8-9H2,1-2H3,(H,23,24).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 399.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 2341463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).