2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C16H16F3N3O4 — CID 119197084

IUPAC2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCc1noc(CCC(=O)N(CC(=O)O)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H16F3N3O4/c1-10-20-13(26-21-10)6-7-14(23)22(9-15(24)25)8-11-2-4-12(5-3-11)16(17,18)19/h2-5H,6-9H2,1H3,(H,24,25)
InChIKeyJIRFRWUGFPJSGF-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.44
Rot. Bonds7

About 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 119197084) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID119197084
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCc1noc(CCC(=O)N(CC(=O)O)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H16F3N3O4/c1-10-20-13(26-21-10)6-7-14(23)22(9-15(24)25)8-11-2-4-12(5-3-11)16(17,18)19/h2-5H,6-9H2,1H3,(H,24,25)
InChIKeyJIRFRWUGFPJSGF-UHFFFAOYSA-N
XLogP2.44
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197079
2-[5-methoxypentanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197118
2-[ethyl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]amino]acetic acid
CID 119205867
2-[[2-(2-methoxyethoxy)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197080
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 55569678
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119192768
2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197195
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 78863035
4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid
CID 104698150
N-benzyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288859
3-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
CID 60989687
3-[cyclopropyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
CID 60844374

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 119197084) is 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is Cc1noc(CCC(=O)N(CC(=O)O)Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is JIRFRWUGFPJSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-10-20-13(26-21-10)6-7-14(23)22(9-15(24)25)8-11-2-4-12(5-3-11)16(17,18)19/h2-5H,6-9H2,1H3,(H,24,25).
What are the key properties of 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 371.32 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 119197084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).