5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

C18H12F5N3O4 — CID 135122257

IUPAC5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2cnc(OC3CC(F)(c4cc(OC(F)(F)F)ccc4F)C3)cn2)o[nH]1
InChIInChI=1S/C18H12F5N3O4/c19-12-2-1-9(29-18(21,22)23)3-11(12)17(20)5-10(6-17)28-16-8-24-13(7-25-16)14-4-15(27)26-30-14/h1-4,7-8,10H,5-6H2,(H,26,27)
InChIKeyLZBJBTBTWRELCE-UHFFFAOYSA-N
MW429.30 g/mol
LogP3.87
Rot. Bonds5

About 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one

5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (PubChem CID 135122257) has the molecular formula C18H12F5N3O4 and a molecular weight of 429.30 g/mol. Its IUPAC name is 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
PubChem CID135122257
Molecular FormulaC18H12F5N3O4
Molecular Weight429.30 g/mol
Exact Mass429.07
IUPAC Name5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2cnc(OC3CC(F)(c4cc(OC(F)(F)F)ccc4F)C3)cn2)o[nH]1
InChIInChI=1S/C18H12F5N3O4/c19-12-2-1-9(29-18(21,22)23)3-11(12)17(20)5-10(6-17)28-16-8-24-13(7-25-16)14-4-15(27)26-30-14/h1-4,7-8,10H,5-6H2,(H,26,27)
InChIKeyLZBJBTBTWRELCE-UHFFFAOYSA-N
XLogP3.87
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one (CID 135122257) is 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is O=c1cc(-c2cnc(OC3CC(F)(c4cc(OC(F)(F)F)ccc4F)C3)cn2)o[nH]1.
What is the InChIKey of 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
The InChIKey is LZBJBTBTWRELCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O4/c19-12-2-1-9(29-18(21,22)23)3-11(12)17(20)5-10(6-17)28-16-8-24-13(7-25-16)14-4-15(27)26-30-14/h1-4,7-8,10H,5-6H2,(H,26,27).
What are the key properties of 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one?
5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one has a molecular weight of 429.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-fluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 135122257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).