[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate

C19H18F3NO3S — CID 7352635

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1C
InChIInChI=1S/C19H18F3NO3S/c1-10-4-5-13(8-11(10)2)27-9-16(24)26-12(3)19(25)23-15-7-6-14(20)17(21)18(15)22/h4-8,12H,9H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyCCKFKCMGBBIQII-LBPRGKRZSA-N
MW397.42 g/mol
LogP4.38
Rot. Bonds6

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 7352635) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID7352635
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1C
InChIInChI=1S/C19H18F3NO3S/c1-10-4-5-13(8-11(10)2)27-9-16(24)26-12(3)19(25)23-15-7-6-14(20)17(21)18(15)22/h4-8,12H,9H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyCCKFKCMGBBIQII-LBPRGKRZSA-N
XLogP4.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.38
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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788613
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 55375224
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999028
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943929
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 33485557
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846079
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903221
3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 78790855

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 7352635) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1C.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is CCKFKCMGBBIQII-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-10-4-5-13(8-11(10)2)27-9-16(24)26-12(3)19(25)23-15-7-6-14(20)17(21)18(15)22/h4-8,12H,9H2,1-3H3,(H,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 397.42 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7352635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).