2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid

C10H12F3N3O4 — CID 129285385

IUPAC2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid
SMILESCC(CCCNC(=O)C(=O)O)c1noc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O4/c1-5(3-2-4-14-7(17)8(18)19)6-15-9(20-16-6)10(11,12)13/h5H,2-4H2,1H3,(H,14,17)(H,18,19)
InChIKeyPEWRPYAQROLHTO-UHFFFAOYSA-N
MW295.22 g/mol
LogP1.17
Rot. Bonds5

About 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid

2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid (PubChem CID 129285385) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid
PubChem CID129285385
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Name2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid
SMILESCC(CCCNC(=O)C(=O)O)c1noc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O4/c1-5(3-2-4-14-7(17)8(18)19)6-15-9(20-16-6)10(11,12)13/h5H,2-4H2,1H3,(H,14,17)(H,18,19)
InChIKeyPEWRPYAQROLHTO-UHFFFAOYSA-N
XLogP1.17
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid?
The IUPAC name of 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid (CID 129285385) is 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid.
What is the SMILES notation for 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid?
The canonical SMILES for 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid is CC(CCCNC(=O)C(=O)O)c1noc(C(F)(F)F)n1.
What is the InChIKey of 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid?
The InChIKey is PEWRPYAQROLHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c1-5(3-2-4-14-7(17)8(18)19)6-15-9(20-16-6)10(11,12)13/h5H,2-4H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid?
2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid has a molecular weight of 295.22 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentylamino]acetic acid is sourced from PubChem (CID 129285385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).