[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate

C17H16F3NO3S — CID 55359259

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
SMILESCC(OC(=O)CCc1cccs1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3S/c1-11(24-15(22)9-8-14-3-2-10-25-14)16(23)21-13-6-4-12(5-7-13)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H,21,23)
InChIKeyXXTGXCKRZNBXOW-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.27
Rot. Bonds6

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate (PubChem CID 55359259) has the molecular formula C17H16F3NO3S and a molecular weight of 371.38 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
PubChem CID55359259
Molecular FormulaC17H16F3NO3S
Molecular Weight371.38 g/mol
Exact Mass371.08
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
SMILESCC(OC(=O)CCc1cccs1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3S/c1-11(24-15(22)9-8-14-3-2-10-25-14)16(23)21-13-6-4-12(5-7-13)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H,21,23)
InChIKeyXXTGXCKRZNBXOW-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962685
[(2R)-1-anilino-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962650
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
CID 8642054
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
CID 7950830
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate
CID 46812038
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701334
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022
ethyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718494
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-thiophen-2-ylacetate
CID 55418017
ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718491
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791659
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-cyclopentylacetate
CID 7722404

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate (CID 55359259) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate is CC(OC(=O)CCc1cccs1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate?
The InChIKey is XXTGXCKRZNBXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3S/c1-11(24-15(22)9-8-14-3-2-10-25-14)16(23)21-13-6-4-12(5-7-13)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H,21,23).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate has a molecular weight of 371.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate is sourced from PubChem (CID 55359259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).