2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N4O4 — CID 79265827

IUPAC2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1noc(CNC(=O)N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O4/c1-5-14-6(20-15-5)2-13-8(19)16(3-7(17)18)4-9(10,11)12/h2-4H2,1H3,(H,13,19)(H,17,18)
InChIKeyLZXHDJRMANAYOV-UHFFFAOYSA-N
MW296.21 g/mol
LogP0.54
Rot. Bonds5

About 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265827) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265827
Molecular FormulaC9H11F3N4O4
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1noc(CNC(=O)N(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O4/c1-5-14-6(20-15-5)2-13-8(19)16(3-7(17)18)4-9(10,11)12/h2-4H2,1H3,(H,13,19)(H,17,18)
InChIKeyLZXHDJRMANAYOV-UHFFFAOYSA-N
XLogP0.54
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265827) is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1noc(CNC(=O)N(CC(=O)O)CC(F)(F)F)n1.
What is the InChIKey of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LZXHDJRMANAYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-5-14-6(20-15-5)2-13-8(19)16(3-7(17)18)4-9(10,11)12/h2-4H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.21 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).