[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate

C18H16F3NO3S — CID 2497333

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3S/c19-18(20,21)13-5-4-6-14(11-13)22-16(23)12-25-17(24)9-10-26-15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,22,23)
InChIKeyYVKFFFRAHXXMGC-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.37
Rot. Bonds7

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate (PubChem CID 2497333) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate
PubChem CID2497333
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3S/c19-18(20,21)13-5-4-6-14(11-13)22-16(23)12-25-17(24)9-10-26-15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,22,23)
InChIKeyYVKFFFRAHXXMGC-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2604388
3-(benzenesulfonyl)-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3794816
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687965
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 24981565
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 25163598
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate
CID 4149022

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate (CID 2497333) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate?
The InChIKey is YVKFFFRAHXXMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c19-18(20,21)13-5-4-6-14(11-13)22-16(23)12-25-17(24)9-10-26-15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,22,23).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate has a molecular weight of 383.39 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2497333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).