3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one

C19H14F3N3O3 — CID 53139360

IUPAC3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one
SMILESCC(C)n1c(=O)oc2cc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)ccc21
InChIInChI=1S/C19H14F3N3O3/c1-10(2)25-14-8-5-12(9-15(14)27-18(25)26)16-23-17(28-24-16)11-3-6-13(7-4-11)19(20,21)22/h3-10H,1-2H3
InChIKeyQGWAWIDIRLWJSJ-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.91
Rot. Bonds3

About 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one

3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one (PubChem CID 53139360) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one
PubChem CID53139360
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one
SMILESCC(C)n1c(=O)oc2cc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)ccc21
InChIInChI=1S/C19H14F3N3O3/c1-10(2)25-14-8-5-12(9-15(14)27-18(25)26)16-23-17(28-24-16)11-3-6-13(7-4-11)19(20,21)22/h3-10H,1-2H3
InChIKeyQGWAWIDIRLWJSJ-UHFFFAOYSA-N
XLogP4.91
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53139359
6-[5-[2-(5-methylfuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71842815
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141075
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 55529643
6-fluoro-3-propan-2-yl-1,3-benzoxazol-2-one
CID 89210533
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
6-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-1,3-benzoxazol-2-one
CID 53139211
6-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 53065761
6-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53139363
3-propan-2-yl-6-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-one
CID 53065755
6-[5-[3-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 53065747

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one (CID 53139360) is 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one is CC(C)n1c(=O)oc2cc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)ccc21.
What is the InChIKey of 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is QGWAWIDIRLWJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c1-10(2)25-14-8-5-12(9-15(14)27-18(25)26)16-23-17(28-24-16)11-3-6-13(7-4-11)19(20,21)22/h3-10H,1-2H3.
What are the key properties of 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one?
3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 389.33 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 53139360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).