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

C17H13F3N2O3 — CID 137463406

IUPAC(6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2cccc(O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O3/c1-9-15(21-22-16(24)25-9)11-5-6-13(14(8-11)17(18,19)20)10-3-2-4-12(23)7-10/h2-9,23H,1H3,(H,22,24)/t9-/m0/s1
InChIKeyMHLFBNHKEUUGDT-VIFPVBQESA-N
MW350.30 g/mol
LogP3.91
Rot. Bonds2

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

(6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463406) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is (6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463406
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name(6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2cccc(O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O3/c1-9-15(21-22-16(24)25-9)11-5-6-13(14(8-11)17(18,19)20)10-3-2-4-12(23)7-10/h2-9,23H,1H3,(H,22,24)/t9-/m0/s1
InChIKeyMHLFBNHKEUUGDT-VIFPVBQESA-N
XLogP3.91
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463406) is (6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(-c2cccc(O)c2)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is MHLFBNHKEUUGDT-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-9-15(21-22-16(24)25-9)11-5-6-13(14(8-11)17(18,19)20)10-3-2-4-12(23)7-10/h2-9,23H,1H3,(H,22,24)/t9-/m0/s1.
What are the key properties of (6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-(3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 350.30 g/mol, XLogP of 3.91, 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-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).