[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C20H14F3N3O5 — CID 55529643

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(C(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)n1c(=O)oc2ccccc21
InChIInChI=1S/C20H14F3N3O5/c1-11(26-14-4-2-3-5-15(14)30-19(26)28)18(27)29-10-16-24-17(25-31-16)12-6-8-13(9-7-12)20(21,22)23/h2-9,11H,10H2,1H3
InChIKeyFBDCMKBTBUNYOP-UHFFFAOYSA-N
MW433.34 g/mol
LogP3.97
Rot. Bonds5

About [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 55529643) has the molecular formula C20H14F3N3O5 and a molecular weight of 433.34 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID55529643
Molecular FormulaC20H14F3N3O5
Molecular Weight433.34 g/mol
Exact Mass433.09
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(C(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)n1c(=O)oc2ccccc21
InChIInChI=1S/C20H14F3N3O5/c1-11(26-14-4-2-3-5-15(14)30-19(26)28)18(27)29-10-16-24-17(25-31-16)12-6-8-13(9-7-12)20(21,22)23/h2-9,11H,10H2,1H3
InChIKeyFBDCMKBTBUNYOP-UHFFFAOYSA-N
XLogP3.97
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 55531516
[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 2-hydroxy-2,2-diphenylacetate
CID 32738664
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788877
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,6-difluorobenzoate
CID 32763458
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
(2S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 124754787
3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one
CID 53139360
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 46516374
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55529352
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46814588
(7-amino-2-oxo-1H-1,8-naphthyridin-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 167898572

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 55529643) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate is CC(C(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)n1c(=O)oc2ccccc21.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is FBDCMKBTBUNYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O5/c1-11(26-14-4-2-3-5-15(14)30-19(26)28)18(27)29-10-16-24-17(25-31-16)12-6-8-13(9-7-12)20(21,22)23/h2-9,11H,10H2,1H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 433.34 g/mol, XLogP of 3.97, 5 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 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 55529643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).