[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H17ClF3NO3S — CID 46618612

IUPAC[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17ClF3NO3S/c1-12(18(26)24-16-5-3-2-4-15(16)19(21,22)23)27-17(25)10-11-28-14-8-6-13(20)7-9-14/h2-9,12H,10-11H2,1H3,(H,24,26)
InChIKeyPTXQLXGORVQKJG-UHFFFAOYSA-N
MW431.86 g/mol
LogP5.41
Rot. Bonds7

About [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 46618612) has the molecular formula C19H17ClF3NO3S and a molecular weight of 431.86 g/mol. Its IUPAC name is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID46618612
Molecular FormulaC19H17ClF3NO3S
Molecular Weight431.86 g/mol
Exact Mass431.06
IUPAC Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17ClF3NO3S/c1-12(18(26)24-16-5-3-2-4-15(16)19(21,22)23)27-17(25)10-11-28-14-8-6-13(20)7-9-14/h2-9,12H,10-11H2,1H3,(H,24,26)
InChIKeyPTXQLXGORVQKJG-UHFFFAOYSA-N
XLogP5.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42968708
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 35577296
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650981
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42973453
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 55420710
(2S)-2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 26632928
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 46618612) is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate is CC(OC(=O)CCSc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is PTXQLXGORVQKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO3S/c1-12(18(26)24-16-5-3-2-4-15(16)19(21,22)23)27-17(25)10-11-28-14-8-6-13(20)7-9-14/h2-9,12H,10-11H2,1H3,(H,24,26).
What are the key properties of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 431.86 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 46618612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).