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

C16H12F3N3O2 — CID 137462806

IUPAC5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cn1
InChIInChI=1S/C16H12F3N3O2/c1-9-2-3-11(7-20-9)12-5-4-10(6-13(12)16(17,18)19)14-8-24-15(23)22-21-14/h2-7H,8H2,1H3,(H,22,23)
InChIKeyMEDJPSFTFQXVKI-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.52
Rot. Bonds2

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

5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462806) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462806
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cn1
InChIInChI=1S/C16H12F3N3O2/c1-9-2-3-11(7-20-9)12-5-4-10(6-13(12)16(17,18)19)14-8-24-15(23)22-21-14/h2-7H,8H2,1H3,(H,22,23)
InChIKeyMEDJPSFTFQXVKI-UHFFFAOYSA-N
XLogP3.52
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462806) is 5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)cn1.
What is the InChIKey of 5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is MEDJPSFTFQXVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-9-2-3-11(7-20-9)12-5-4-10(6-13(12)16(17,18)19)14-8-24-15(23)22-21-14/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 335.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).