diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate

C16H15F6NO5 — CID 33240327

IUPACdiethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C16H15F6NO5/c1-3-27-13(25)11(14(26)28-4-2)23-12(24)8-5-9(15(17,18)19)7-10(6-8)16(20,21)22/h5-7,11H,3-4H2,1-2H3,(H,23,24)
InChIKeyJSPARJHLXPRQLA-UHFFFAOYSA-N
MW415.29 g/mol
LogP2.95
Rot. Bonds6

About diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate

diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate (PubChem CID 33240327) has the molecular formula C16H15F6NO5 and a molecular weight of 415.29 g/mol. Its IUPAC name is diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
PubChem CID33240327
Molecular FormulaC16H15F6NO5
Molecular Weight415.29 g/mol
Exact Mass415.09
IUPAC Namediethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C16H15F6NO5/c1-3-27-13(25)11(14(26)28-4-2)23-12(24)8-5-9(15(17,18)19)7-10(6-8)16(20,21)22/h5-7,11H,3-4H2,1-2H3,(H,23,24)
InChIKeyJSPARJHLXPRQLA-UHFFFAOYSA-N
XLogP2.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 129289013
dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate
CID 139123287
ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
CID 142705383
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
diethyl 2-(pyrimidine-5-carbonylamino)propanedioate
CID 104625967
diethyl 2-[[4-(trifluoromethyl)thiophene-3-carbonyl]amino]propanedioate
CID 59010933
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201
diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
CID 33240132
ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90247408

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate (CID 33240327) is diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate is CCOC(=O)C(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate?
The InChIKey is JSPARJHLXPRQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO5/c1-3-27-13(25)11(14(26)28-4-2)23-12(24)8-5-9(15(17,18)19)7-10(6-8)16(20,21)22/h5-7,11H,3-4H2,1-2H3,(H,23,24).
What are the key properties of diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate?
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate has a molecular weight of 415.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate is sourced from PubChem (CID 33240327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).