ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate

C19H17F3N2O4 — CID 108956085

IUPACethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4/c1-2-28-18(27)14-8-3-4-9-15(14)24-17(26)11-16(25)23-13-7-5-6-12(10-13)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyKVLZCINNCNHMDI-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate

ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate (PubChem CID 108956085) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
PubChem CID108956085
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Nameethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4/c1-2-28-18(27)14-8-3-4-9-15(14)24-17(26)11-16(25)23-13-7-5-6-12(10-13)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyKVLZCINNCNHMDI-UHFFFAOYSA-N
XLogP3.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 9082931
ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040725
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 8789976
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
CID 8854856
ethyl 2-(propanoylamino)benzoate
CID 4190428
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2441220
ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108955430
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2347853
N'-(2-methoxy-5-methylphenyl)-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108955782

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate (CID 108956085) is ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate?
The InChIKey is KVLZCINNCNHMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-2-28-18(27)14-8-3-4-9-15(14)24-17(26)11-16(25)23-13-7-5-6-12(10-13)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate?
ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate has a molecular weight of 394.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate is sourced from PubChem (CID 108956085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).