[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate

C20H20F3NO3S — CID 7889784

IUPAC[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H20F3NO3S/c1-12-4-5-13(2)17(10-12)28-11-18(25)27-14(3)19(26)24-16-8-6-15(7-9-16)20(21,22)23/h4-10,14H,11H2,1-3H3,(H,24,26)/t14-/m1/s1
InChIKeyIWJXQNSBUBLGAS-CQSZACIVSA-N
MW411.45 g/mol
LogP4.98
Rot. Bonds6

About [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7889784) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7889784
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H20F3NO3S/c1-12-4-5-13(2)17(10-12)28-11-18(25)27-14(3)19(26)24-16-8-6-15(7-9-16)20(21,22)23/h4-10,14H,11H2,1-3H3,(H,24,26)/t14-/m1/s1
InChIKeyIWJXQNSBUBLGAS-CQSZACIVSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355052
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788613
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788596
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
CID 7950830
(2R)-2-(2,4-dimethylphenoxy)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 40769007
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812214
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
CID 8642054
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912460
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 8576420
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684289
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788619

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7889784) is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is IWJXQNSBUBLGAS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-12-4-5-13(2)17(10-12)28-11-18(25)27-14(3)19(26)24-16-8-6-15(7-9-16)20(21,22)23/h4-10,14H,11H2,1-3H3,(H,24,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 411.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7889784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).