[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C18H16F3NO4S — CID 29484980

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H16F3NO4S/c1-11-5-7-15(27-11)14(23)6-8-17(25)26-10-16(24)22-13-4-2-3-12(9-13)18(19,20)21/h2-5,7,9H,6,8,10H2,1H3,(H,22,24)
InChIKeyOECRIDZOSFWNIL-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.22
Rot. Bonds7

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 29484980) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID29484980
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H16F3NO4S/c1-11-5-7-15(27-11)14(23)6-8-17(25)26-10-16(24)22-13-4-2-3-12(9-13)18(19,20)21/h2-5,7,9H,6,8,10H2,1H3,(H,22,24)
InChIKeyOECRIDZOSFWNIL-UHFFFAOYSA-N
XLogP4.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42966409
[3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367725
[2-(3-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238266
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561963
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
CID 17261392
[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238256
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8562092
butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate
CID 17260342
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579827
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583346
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132821

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 29484980) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is OECRIDZOSFWNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-11-5-7-15(27-11)14(23)6-8-17(25)26-10-16(24)22-13-4-2-3-12(9-13)18(19,20)21/h2-5,7,9H,6,8,10H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 399.39 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 29484980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).