[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

C24H17F3N2O3S — CID 4842408

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F3N2O3S/c1-15(22(30)29-18-9-6-8-17(13-18)24(25,26)27)32-23(31)19-10-3-5-12-21(19)33-20-11-4-2-7-16(20)14-28/h2-13,15H,1H3,(H,29,30)
InChIKeySAXNLMKSRRPORS-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.91
Rot. Bonds6

About [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 4842408) has the molecular formula C24H17F3N2O3S and a molecular weight of 470.47 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID4842408
Molecular FormulaC24H17F3N2O3S
Molecular Weight470.47 g/mol
Exact Mass470.09
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F3N2O3S/c1-15(22(30)29-18-9-6-8-17(13-18)24(25,26)27)32-23(31)19-10-3-5-12-21(19)33-20-11-4-2-7-16(20)14-28/h2-13,15H,1H3,(H,29,30)
InChIKeySAXNLMKSRRPORS-UHFFFAOYSA-N
XLogP5.91
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4845878
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(methylamino)benzoate
CID 7953763
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9318424
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2367425
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
CID 8710068
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 8606015
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529889
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506354

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 4842408) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is CC(OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is SAXNLMKSRRPORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O3S/c1-15(22(30)29-18-9-6-8-17(13-18)24(25,26)27)32-23(31)19-10-3-5-12-21(19)33-20-11-4-2-7-16(20)14-28/h2-13,15H,1H3,(H,29,30).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 470.47 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 4842408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).