[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate

C23H17ClF3NO3S — CID 4005451

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C23H17ClF3NO3S/c24-18-12-11-16(23(25,26)27)13-19(18)28-22(30)21(15-7-3-1-4-8-15)31-20(29)14-32-17-9-5-2-6-10-17/h1-13,21H,14H2,(H,28,30)
InChIKeyCBVIGWHGVBIGDF-UHFFFAOYSA-N
MW479.91 g/mol
LogP6.37
Rot. Bonds7

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate (PubChem CID 4005451) has the molecular formula C23H17ClF3NO3S and a molecular weight of 479.91 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate
PubChem CID4005451
Molecular FormulaC23H17ClF3NO3S
Molecular Weight479.91 g/mol
Exact Mass479.06
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C23H17ClF3NO3S/c24-18-12-11-16(23(25,26)27)13-19(18)28-22(30)21(15-7-3-1-4-8-15)31-20(29)14-32-17-9-5-2-6-10-17/h1-13,21H,14H2,(H,28,30)
InChIKeyCBVIGWHGVBIGDF-UHFFFAOYSA-N
XLogP6.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.91
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2392218
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2367295
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate
CID 2431209
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
CID 126185459
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525212
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate
CID 3575715
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 2355350
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 7402973
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2401184
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-2-phenylacetamide
CID 2108183

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate (CID 4005451) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate?
The InChIKey is CBVIGWHGVBIGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3NO3S/c24-18-12-11-16(23(25,26)27)13-19(18)28-22(30)21(15-7-3-1-4-8-15)31-20(29)14-32-17-9-5-2-6-10-17/h1-13,21H,14H2,(H,28,30).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate has a molecular weight of 479.91 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 4005451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).