N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide

C12H15F3N4O3 — CID 166407737

IUPACN-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)NC(C)c1nc(C(F)(F)F)no1
InChIInChI=1S/C12H15F3N4O3/c1-4-9(21)19(5-2)6-8(20)16-7(3)10-17-11(18-22-10)12(13,14)15/h4,7H,1,5-6H2,2-3H3,(H,16,20)
InChIKeyFLFBFPUCDFKFJE-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.30
Rot. Bonds6

About N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide

N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide (PubChem CID 166407737) has the molecular formula C12H15F3N4O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide
PubChem CID166407737
Molecular FormulaC12H15F3N4O3
Molecular Weight320.27 g/mol
Exact Mass320.11
IUPAC NameN-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)NC(C)c1nc(C(F)(F)F)no1
InChIInChI=1S/C12H15F3N4O3/c1-4-9(21)19(5-2)6-8(20)16-7(3)10-17-11(18-22-10)12(13,14)15/h4,7H,1,5-6H2,2-3H3,(H,16,20)
InChIKeyFLFBFPUCDFKFJE-UHFFFAOYSA-N
XLogP1.30
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide?
The IUPAC name of N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide (CID 166407737) is N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide?
The canonical SMILES for N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide is C=CC(=O)N(CC)CC(=O)NC(C)c1nc(C(F)(F)F)no1.
What is the InChIKey of N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide?
The InChIKey is FLFBFPUCDFKFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O3/c1-4-9(21)19(5-2)6-8(20)16-7(3)10-17-11(18-22-10)12(13,14)15/h4,7H,1,5-6H2,2-3H3,(H,16,20).
What are the key properties of N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide?
N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide has a molecular weight of 320.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-oxo-2-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 166407737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).