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

C17H13ClF3NO4S — CID 42966409

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3NO4S/c18-14-6-5-13(27-14)12(23)4-7-16(25)26-9-15(24)22-11-3-1-2-10(8-11)17(19,20)21/h1-3,5-6,8H,4,7,9H2,(H,22,24)
InChIKeyVUMVWTCRAKEJRP-UHFFFAOYSA-N
MW419.81 g/mol
LogP4.57
Rot. Bonds7

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

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 42966409) has the molecular formula C17H13ClF3NO4S and a molecular weight of 419.81 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID42966409
Molecular FormulaC17H13ClF3NO4S
Molecular Weight419.81 g/mol
Exact Mass419.02
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3NO4S/c18-14-6-5-13(27-14)12(23)4-7-16(25)26-9-15(24)22-11-3-1-2-10(8-11)17(19,20)21/h1-3,5-6,8H,4,7,9H2,(H,22,24)
InChIKeyVUMVWTCRAKEJRP-UHFFFAOYSA-N
XLogP4.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.81
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate 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-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 29484980
[2-(3-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238266
[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238256
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583346
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238287
[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42967054
4-(5-chlorothiophen-2-yl)-4-oxo-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]butanehydrazide
CID 55350664
[2-(2-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238274
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7618205
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238039
(2-benzamido-2-oxoethyl) 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583505
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
CID 17261392

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 42966409) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(Cl)s1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is VUMVWTCRAKEJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO4S/c18-14-6-5-13(27-14)12(23)4-7-16(25)26-9-15(24)22-11-3-1-2-10(8-11)17(19,20)21/h1-3,5-6,8H,4,7,9H2,(H,22,24).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 419.81 g/mol, XLogP of 4.57, 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-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 42966409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).