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

C17H14F3N3O2 — CID 137462956

IUPAC(6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2cccc(N)c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O2/c1-9-15(22-23-16(24)25-9)11-5-6-13(14(8-11)17(18,19)20)10-3-2-4-12(21)7-10/h2-9H,21H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyGIHKNYQIKPLINP-VIFPVBQESA-N
MW349.31 g/mol
LogP3.79
Rot. Bonds2

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

(6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462956) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is (6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462956
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name(6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2cccc(N)c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O2/c1-9-15(22-23-16(24)25-9)11-5-6-13(14(8-11)17(18,19)20)10-3-2-4-12(21)7-10/h2-9H,21H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyGIHKNYQIKPLINP-VIFPVBQESA-N
XLogP3.79
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Bay-2666605
CID 137465182
US11427553, Example 177
CID 137462657
US11427553, Example 38
CID 137462670
US11427553, Example 179
CID 137462688
US11427553, Example 103
CID 137462721
US11427553, Example 171
CID 137462729
US11427553, Example 91
CID 137462733
US11427553, Example 168
CID 137462799
US11427553, Example 192
CID 137462886
US11427553, Example 181
CID 137462935
US11427553, Example 43
CID 137462981
US11427553, Example 55
CID 137462992

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462956) is (6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(-c2cccc(N)c2)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is GIHKNYQIKPLINP-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-9-15(22-23-16(24)25-9)11-5-6-13(14(8-11)17(18,19)20)10-3-2-4-12(21)7-10/h2-9H,21H2,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of (6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 349.31 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-(3-aminophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).