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

C17H12F4N2O2 — CID 137462935

IUPAC(6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F4N2O2/c1-9-15(22-23-16(24)25-9)11-5-6-13(14(8-11)17(19,20)21)10-3-2-4-12(18)7-10/h2-9H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyGLILTUPAPNTIBB-VIFPVBQESA-N
MW352.29 g/mol
LogP4.34
Rot. Bonds2

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

(6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462935) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is (6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462935
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Name(6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F4N2O2/c1-9-15(22-23-16(24)25-9)11-5-6-13(14(8-11)17(19,20)21)10-3-2-4-12(18)7-10/h2-9H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyGLILTUPAPNTIBB-VIFPVBQESA-N
XLogP4.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462935) is (6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(-c2cccc(F)c2)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is GLILTUPAPNTIBB-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12F4N2O2/c1-9-15(22-23-16(24)25-9)11-5-6-13(14(8-11)17(19,20)21)10-3-2-4-12(18)7-10/h2-9H,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of (6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 352.29 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).