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

C15H10F3N3O2 — CID 137462777

IUPAC5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cccnc3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)12-6-9(13-8-23-14(22)21-20-13)3-4-11(12)10-2-1-5-19-7-10/h1-7H,8H2,(H,21,22)
InChIKeyIYWJSJXNGBARFL-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.21
Rot. Bonds2

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

5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462777) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462777
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cccnc3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H10F3N3O2/c16-15(17,18)12-6-9(13-8-23-14(22)21-20-13)3-4-11(12)10-2-1-5-19-7-10/h1-7H,8H2,(H,21,22)
InChIKeyIYWJSJXNGBARFL-UHFFFAOYSA-N
XLogP3.21
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11427553, Example 184
CID 137462808
US11427553, Example 166
CID 137462851
US11427553, Example 165
CID 137462899
US11427553, Example 182
CID 137462969
US11427553, Example 167
CID 137463006
US11427553, Example 36
CID 137462669
US11427553, Example 108
CID 137462720
US11427553, Example 77
CID 137462738
US11427553, Example 158
CID 137462760
US11427553, Example 32
CID 137462806
US11427553, Example 48
CID 137462810
US11427553, Example 79
CID 137462937

Frequently Asked Questions

What is the IUPAC name of 5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462777) is 5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3cccnc3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is IYWJSJXNGBARFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c16-15(17,18)12-6-9(13-8-23-14(22)21-20-13)3-4-11(12)10-2-1-5-19-7-10/h1-7H,8H2,(H,21,22).
What are the key properties of 5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 321.26 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).