[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

C19H19F3N2O4S — CID 46818671

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-11(2)16(24-17(26)14-4-3-9-29-14)18(27)28-10-15(25)23-13-7-5-12(6-8-13)19(20,21)22/h3-9,11,16H,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyTUNMYYSDYXGWIP-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.70
Rot. Bonds7

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 46818671) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID46818671
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-11(2)16(24-17(26)14-4-3-9-29-14)18(27)28-10-15(25)23-13-7-5-12(6-8-13)19(20,21)22/h3-9,11,16H,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyTUNMYYSDYXGWIP-UHFFFAOYSA-N
XLogP3.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556430
[2-(4-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556880
[2-(4-methoxyanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556562
methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
CID 8556854
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 9065302
[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818777
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556897
[2-(2-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557606
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557408
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887195

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 46818671) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(C)C(NC(=O)c1cccs1)C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is TUNMYYSDYXGWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-11(2)16(24-17(26)14-4-3-9-29-14)18(27)28-10-15(25)23-13-7-5-12(6-8-13)19(20,21)22/h3-9,11,16H,10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 428.43 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 46818671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).