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

C16H9F6N3O2 — CID 137462669

IUPAC5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(C(F)(F)F)nc3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H9F6N3O2/c17-15(18,19)11-5-8(12-7-27-14(26)25-24-12)1-3-10(11)9-2-4-13(23-6-9)16(20,21)22/h1-6H,7H2,(H,25,26)
InChIKeyVXXVFFRCOSADJW-UHFFFAOYSA-N
MW389.26 g/mol
LogP4.23
Rot. Bonds2

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

5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462669) has the molecular formula C16H9F6N3O2 and a molecular weight of 389.26 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462669
Molecular FormulaC16H9F6N3O2
Molecular Weight389.26 g/mol
Exact Mass389.06
IUPAC Name5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(C(F)(F)F)nc3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H9F6N3O2/c17-15(18,19)11-5-8(12-7-27-14(26)25-24-12)1-3-10(11)9-2-4-13(23-6-9)16(20,21)22/h1-6H,7H2,(H,25,26)
InChIKeyVXXVFFRCOSADJW-UHFFFAOYSA-N
XLogP4.23
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462669) is 5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3ccc(C(F)(F)F)nc3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is VXXVFFRCOSADJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3O2/c17-15(18,19)11-5-8(12-7-27-14(26)25-24-12)1-3-10(11)9-2-4-13(23-6-9)16(20,21)22/h1-6H,7H2,(H,25,26).
What are the key properties of 5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 389.26 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).