bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate

C14H14F6N4O8 — CID 55417915

IUPACbis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F)NC(=O)NCC(F)(F)F
InChIInChI=1S/C14H14F6N4O8/c15-13(16,17)5-21-11(29)23-7(25)3-31-9(27)1-2-10(28)32-4-8(26)24-12(30)22-6-14(18,19)20/h1-2H,3-6H2,(H2,21,23,25,29)(H2,22,24,26,30)/b2-1+
InChIKeyNHCBXYSZNVBKLK-OWOJBTEDSA-N
MW480.27 g/mol
LogP-0.59
Rot. Bonds8

About bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate

bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate (PubChem CID 55417915) has the molecular formula C14H14F6N4O8 and a molecular weight of 480.27 g/mol. Its IUPAC name is bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate
PubChem CID55417915
Molecular FormulaC14H14F6N4O8
Molecular Weight480.27 g/mol
Exact Mass480.07
IUPAC Namebis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate
SMILESO=C(COC(=O)/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F)NC(=O)NCC(F)(F)F
InChIInChI=1S/C14H14F6N4O8/c15-13(16,17)5-21-11(29)23-7(25)3-31-9(27)1-2-10(28)32-4-8(26)24-12(30)22-6-14(18,19)20/h1-2H,3-6H2,(H2,21,23,25,29)(H2,22,24,26,30)/b2-1+
InChIKeyNHCBXYSZNVBKLK-OWOJBTEDSA-N
XLogP-0.59
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate (CID 55417915) is bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate is O=C(COC(=O)/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F)NC(=O)NCC(F)(F)F.
What is the InChIKey of bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is NHCBXYSZNVBKLK-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H14F6N4O8/c15-13(16,17)5-21-11(29)23-7(25)3-31-9(27)1-2-10(28)32-4-8(26)24-12(30)22-6-14(18,19)20/h1-2H,3-6H2,(H2,21,23,25,29)(H2,22,24,26,30)/b2-1+.
What are the key properties of bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate?
bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 480.27 g/mol, XLogP of -0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 55417915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).