5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C15H12F3N5O2 — CID 137463028

IUPAC5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NCc3cnccn3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H12F3N5O2/c16-15(17,18)11-5-9(13-8-25-14(24)23-22-13)1-2-12(11)21-7-10-6-19-3-4-20-10/h1-6,21H,7-8H2,(H,23,24)
InChIKeyFQPXYNARCNENKV-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.55
Rot. Bonds4

About 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463028) has the molecular formula C15H12F3N5O2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463028
Molecular FormulaC15H12F3N5O2
Molecular Weight351.29 g/mol
Exact Mass351.09
IUPAC Name5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NCc3cnccn3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H12F3N5O2/c16-15(17,18)11-5-9(13-8-25-14(24)23-22-13)1-2-12(11)21-7-10-6-19-3-4-20-10/h1-6,21H,7-8H2,(H,23,24)
InChIKeyFQPXYNARCNENKV-UHFFFAOYSA-N
XLogP2.55
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463028) is 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(NCc3cnccn3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is FQPXYNARCNENKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O2/c16-15(17,18)11-5-9(13-8-25-14(24)23-22-13)1-2-12(11)21-7-10-6-19-3-4-20-10/h1-6,21H,7-8H2,(H,23,24).
What are the key properties of 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 351.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(pyrazin-2-ylmethylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).