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

C14H12F5N3O2 — CID 137463002

IUPAC(6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(N2CC(F)(F)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F5N3O2/c1-7-11(20-21-12(23)24-7)8-2-3-10(9(4-8)14(17,18)19)22-5-13(15,16)6-22/h2-4,7H,5-6H2,1H3,(H,21,23)/t7-/m0/s1
InChIKeyULPYSLWRIGQWTL-ZETCQYMHSA-N
MW349.26 g/mol
LogP2.99
Rot. Bonds2

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

(6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463002) has the molecular formula C14H12F5N3O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is (6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463002
Molecular FormulaC14H12F5N3O2
Molecular Weight349.26 g/mol
Exact Mass349.08
IUPAC Name(6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(N2CC(F)(F)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F5N3O2/c1-7-11(20-21-12(23)24-7)8-2-3-10(9(4-8)14(17,18)19)22-5-13(15,16)6-22/h2-4,7H,5-6H2,1H3,(H,21,23)/t7-/m0/s1
InChIKeyULPYSLWRIGQWTL-ZETCQYMHSA-N
XLogP2.99
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463002) is (6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(N2CC(F)(F)C2)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is ULPYSLWRIGQWTL-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12F5N3O2/c1-7-11(20-21-12(23)24-7)8-2-3-10(9(4-8)14(17,18)19)22-5-13(15,16)6-22/h2-4,7H,5-6H2,1H3,(H,21,23)/t7-/m0/s1.
What are the key properties of (6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 349.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).