[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate

C20H21F3N4O4 — CID 55999350

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCC(C)(C)c1noc(CCCC(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1
InChIInChI=1S/C20H21F3N4O4/c1-19(2,3)18-25-14(30-27-18)5-4-6-16(28)29-11-15-24-17(26-31-15)12-7-9-13(10-8-12)20(21,22)23/h7-10H,4-6,11H2,1-3H3
InChIKeyYORJXLKZTSTJBJ-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.50
Rot. Bonds7

About [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate (PubChem CID 55999350) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
PubChem CID55999350
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCC(C)(C)c1noc(CCCC(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1
InChIInChI=1S/C20H21F3N4O4/c1-19(2,3)18-25-14(30-27-18)5-4-6-16(28)29-11-15-24-17(26-31-15)12-7-9-13(10-8-12)20(21,22)23/h7-10H,4-6,11H2,1-3H3
InChIKeyYORJXLKZTSTJBJ-UHFFFAOYSA-N
XLogP4.50
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 46516392
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55529702
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 32738664
3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 6927988
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46516721
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 24949375
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,6-difluorobenzoate
CID 32763458
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948397
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55529908
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55529352

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate (CID 55999350) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate is CC(C)(C)c1noc(CCCC(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate?
The InChIKey is YORJXLKZTSTJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-19(2,3)18-25-14(30-27-18)5-4-6-16(28)29-11-15-24-17(26-31-15)12-7-9-13(10-8-12)20(21,22)23/h7-10H,4-6,11H2,1-3H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate has a molecular weight of 438.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate is sourced from PubChem (CID 55999350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).