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

C15H9F4N3O2 — CID 137462760

IUPAC5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)cn3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H9F4N3O2/c16-9-2-4-12(20-6-9)10-3-1-8(5-11(10)15(17,18)19)13-7-24-14(23)22-21-13/h1-6H,7H2,(H,22,23)
InChIKeyNWFFCJBUMMVCRX-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.35
Rot. Bonds2

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

5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462760) has the molecular formula C15H9F4N3O2 and a molecular weight of 339.25 g/mol. Its IUPAC name is 5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462760
Molecular FormulaC15H9F4N3O2
Molecular Weight339.25 g/mol
Exact Mass339.06
IUPAC Name5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)cn3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H9F4N3O2/c16-9-2-4-12(20-6-9)10-3-1-8(5-11(10)15(17,18)19)13-7-24-14(23)22-21-13/h1-6H,7H2,(H,22,23)
InChIKeyNWFFCJBUMMVCRX-UHFFFAOYSA-N
XLogP3.35
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462760) is 5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3ccc(F)cn3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is NWFFCJBUMMVCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O2/c16-9-2-4-12(20-6-9)10-3-1-8(5-11(10)15(17,18)19)13-7-24-14(23)22-21-13/h1-6H,7H2,(H,22,23).
What are the key properties of 5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 339.25 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-fluoro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).