5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C16H13F2N3O2 — CID 137462958

IUPAC5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)F)cn1
InChIInChI=1S/C16H13F2N3O2/c1-9-2-3-11(7-19-9)12-5-4-10(6-13(12)15(17)18)14-8-23-16(22)21-20-14/h2-7,15H,8H2,1H3,(H,21,22)
InChIKeyUVPBMSDTJZLQJH-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.44
Rot. Bonds3

About 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462958) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462958
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)F)cn1
InChIInChI=1S/C16H13F2N3O2/c1-9-2-3-11(7-19-9)12-5-4-10(6-13(12)15(17)18)14-8-23-16(22)21-20-14/h2-7,15H,8H2,1H3,(H,21,22)
InChIKeyUVPBMSDTJZLQJH-UHFFFAOYSA-N
XLogP3.44
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.44
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 62
CID 137462714
US11427553, Example 108
CID 137462720
US11427553, Example 77
CID 137462738
US11427553, Example 158
CID 137462760
US11427553, Example 33
CID 137462777
US11427553, Example 32
CID 137462806

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462958) is 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)F)cn1.
What is the InChIKey of 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is UVPBMSDTJZLQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c1-9-2-3-11(7-19-9)12-5-4-10(6-13(12)15(17)18)14-8-23-16(22)21-20-14/h2-7,15H,8H2,1H3,(H,21,22).
What are the key properties of 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 317.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-4-(6-methyl-3-pyridinyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).