ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate

C15H14ClF3N2O6 — CID 12897309

IUPACethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OCC)c1Cl
InChIInChI=1S/C15H14ClF3N2O6/c1-3-26-13(24)11(22)20-8-5-7(15(17,18)19)6-9(10(8)16)21-12(23)14(25)27-4-2/h5-6H,3-4H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyKFGFHWFCZFBTOQ-UHFFFAOYSA-N
MW410.73 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate

ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate (PubChem CID 12897309) has the molecular formula C15H14ClF3N2O6 and a molecular weight of 410.73 g/mol. Its IUPAC name is ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate
PubChem CID12897309
Molecular FormulaC15H14ClF3N2O6
Molecular Weight410.73 g/mol
Exact Mass410.05
IUPAC Nameethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OCC)c1Cl
InChIInChI=1S/C15H14ClF3N2O6/c1-3-26-13(24)11(22)20-8-5-7(15(17,18)19)6-9(10(8)16)21-12(23)14(25)27-4-2/h5-6H,3-4H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyKFGFHWFCZFBTOQ-UHFFFAOYSA-N
XLogP2.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.73
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate (CID 12897309) is ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OCC)c1Cl.
What is the InChIKey of ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate?
The InChIKey is KFGFHWFCZFBTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O6/c1-3-26-13(24)11(22)20-8-5-7(15(17,18)19)6-9(10(8)16)21-12(23)14(25)27-4-2/h5-6H,3-4H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate?
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate has a molecular weight of 410.73 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-(trifluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 12897309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).