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

C16H12F3N3O2 — CID 137462851

IUPAC(6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2ccncc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O2/c1-9-14(21-22-15(23)24-9)11-2-3-12(10-4-6-20-7-5-10)13(8-11)16(17,18)19/h2-9H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyKJJACMBDLFUVJV-VIFPVBQESA-N
MW335.29 g/mol
LogP3.60
Rot. Bonds2

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

(6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462851) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is (6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462851
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name(6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2ccncc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O2/c1-9-14(21-22-15(23)24-9)11-2-3-12(10-4-6-20-7-5-10)13(8-11)16(17,18)19/h2-9H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyKJJACMBDLFUVJV-VIFPVBQESA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462851) is (6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(-c2ccncc2)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is KJJACMBDLFUVJV-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-9-14(21-22-15(23)24-9)11-2-3-12(10-4-6-20-7-5-10)13(8-11)16(17,18)19/h2-9H,1H3,(H,22,23)/t9-/m0/s1.
What are the key properties of (6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 335.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-5-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).