2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N4O4 — CID 106403917

IUPAC2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCCc1ncno1
InChIInChI=1S/C9H11F3N4O4/c10-9(11,12)4-16(3-7(17)18)8(19)13-2-1-6-14-5-15-20-6/h5H,1-4H2,(H,13,19)(H,17,18)
InChIKeyXWHTUGHPZVMRNF-UHFFFAOYSA-N
MW296.20 g/mol
LogP0.27
Rot. Bonds6

About 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 106403917) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.20 g/mol. Its IUPAC name is 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID106403917
Molecular FormulaC9H11F3N4O4
Molecular Weight296.20 g/mol
Exact Mass296.07
IUPAC Name2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)NCCc1ncno1
InChIInChI=1S/C9H11F3N4O4/c10-9(11,12)4-16(3-7(17)18)8(19)13-2-1-6-14-5-15-20-6/h5H,1-4H2,(H,13,19)(H,17,18)
InChIKeyXWHTUGHPZVMRNF-UHFFFAOYSA-N
XLogP0.27
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,2,4-Oxadiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 103744177
2-[2-(3-Methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104000418
2-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104001058
2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 106400151
3,3,3-Trifluoro-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]propanoic acid
CID 106401873
3,3,3-Trifluoro-2-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106404078
2-[2-(1,2,4-Oxadiazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106404478
3,3,3-Trifluoro-2-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106420796
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 113253177
Ethyl 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]acetate
CID 103744236
2-[2-(3-Methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]acetic acid
CID 104000390
2-[Methyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]acetic acid
CID 104000414

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 106403917) is 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)NCCc1ncno1.
What is the InChIKey of 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XWHTUGHPZVMRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c10-9(11,12)4-16(3-7(17)18)8(19)13-2-1-6-14-5-15-20-6/h5H,1-4H2,(H,13,19)(H,17,18).
What are the key properties of 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.20 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 106403917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).