ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate

C18H17F3N4O5 — CID 162676778

IUPACethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2N)on1
InChIInChI=1S/C18H17F3N4O5/c1-2-27-16(26)13-9-11(29-24-13)4-3-7-28-14-6-5-10(8-12(14)22)15-23-17(30-25-15)18(19,20)21/h5-6,8-9H,2-4,7,22H2,1H3
InChIKeyQDTXGQHXQUVYBN-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.51
Rot. Bonds8

About ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate

ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate (PubChem CID 162676778) has the molecular formula C18H17F3N4O5 and a molecular weight of 426.35 g/mol. Its IUPAC name is ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate
PubChem CID162676778
Molecular FormulaC18H17F3N4O5
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Nameethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2N)on1
InChIInChI=1S/C18H17F3N4O5/c1-2-27-16(26)13-9-11(29-24-13)4-3-7-28-14-6-5-10(8-12(14)22)15-23-17(30-25-15)18(19,20)21/h5-6,8-9H,2-4,7,22H2,1H3
InChIKeyQDTXGQHXQUVYBN-UHFFFAOYSA-N
XLogP3.51
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate
CID 162668207
5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 162669293
ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]-1,2-oxazole-3-carboxylate
CID 44572556
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319
ethyl 5-propyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 139532677
3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162667897
ethyl 5-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 139532664
ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
CID 164540086
3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole
CID 19804376
propyl 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 137407862
ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
CID 137420113
[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride
CID 142514896

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate (CID 162676778) is ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2N)on1.
What is the InChIKey of ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate?
The InChIKey is QDTXGQHXQUVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5/c1-2-27-16(26)13-9-11(29-24-13)4-3-7-28-14-6-5-10(8-12(14)22)15-23-17(30-25-15)18(19,20)21/h5-6,8-9H,2-4,7,22H2,1H3.
What are the key properties of ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate has a molecular weight of 426.35 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 162676778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).