3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one

C15H12F4N4O2 — CID 130453696

IUPAC3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one
SMILESCN1COCN(c2ccc(-c3cncc(F)c3)nc2C(F)(F)F)C1=O
InChIInChI=1S/C15H12F4N4O2/c1-22-7-25-8-23(14(22)24)12-3-2-11(21-13(12)15(17,18)19)9-4-10(16)6-20-5-9/h2-6H,7-8H2,1H3
InChIKeyQGKGUERIRDBOMZ-UHFFFAOYSA-N
MW356.28 g/mol
LogP3.10
Rot. Bonds2

About 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one

3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one (PubChem CID 130453696) has the molecular formula C15H12F4N4O2 and a molecular weight of 356.28 g/mol. Its IUPAC name is 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one.

Molecular Properties

Compound Name3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one
PubChem CID130453696
Molecular FormulaC15H12F4N4O2
Molecular Weight356.28 g/mol
Exact Mass356.09
IUPAC Name3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one
SMILESCN1COCN(c2ccc(-c3cncc(F)c3)nc2C(F)(F)F)C1=O
InChIInChI=1S/C15H12F4N4O2/c1-22-7-25-8-23(14(22)24)12-3-2-11(21-13(12)15(17,18)19)9-4-10(16)6-20-5-9/h2-6H,7-8H2,1H3
InChIKeyQGKGUERIRDBOMZ-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one?
The IUPAC name of 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one (CID 130453696) is 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one.
What is the SMILES notation for 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one?
The canonical SMILES for 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one is CN1COCN(c2ccc(-c3cncc(F)c3)nc2C(F)(F)F)C1=O.
What is the InChIKey of 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one?
The InChIKey is QGKGUERIRDBOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O2/c1-22-7-25-8-23(14(22)24)12-3-2-11(21-13(12)15(17,18)19)9-4-10(16)6-20-5-9/h2-6H,7-8H2,1H3.
What are the key properties of 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one?
3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one has a molecular weight of 356.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,3,5-oxadiazinan-4-one is sourced from PubChem (CID 130453696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).