[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate

C18H15ClF3NO3S — CID 42973453

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H15ClF3NO3S/c1-10(18(25)23-13-7-6-12(20)16(21)17(13)22)26-15(24)8-9-27-14-5-3-2-4-11(14)19/h2-7,10H,8-9H2,1H3,(H,23,25)
InChIKeyLHPSNBWLWXLXKP-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.81
Rot. Bonds7

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 42973453) has the molecular formula C18H15ClF3NO3S and a molecular weight of 417.84 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID42973453
Molecular FormulaC18H15ClF3NO3S
Molecular Weight417.84 g/mol
Exact Mass417.04
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H15ClF3NO3S/c1-10(18(25)23-13-7-6-12(20)16(21)17(13)22)26-15(24)8-9-27-14-5-3-2-4-11(14)19/h2-7,10H,8-9H2,1H3,(H,23,25)
InChIKeyLHPSNBWLWXLXKP-UHFFFAOYSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 55417139
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
CID 7654630
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)sulfanylacetate
CID 29352832
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
(2R)-2-(2-chlorophenyl)sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 7761137
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8658611
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46618612
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 5049281

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate (CID 42973453) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate is CC(OC(=O)CCSc1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is LHPSNBWLWXLXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3S/c1-10(18(25)23-13-7-6-12(20)16(21)17(13)22)26-15(24)8-9-27-14-5-3-2-4-11(14)19/h2-7,10H,8-9H2,1H3,(H,23,25).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 417.84 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 42973453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).