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

C18H17F3N2O3 — CID 157491909

IUPAC(6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane
SMILESC.C[C@@H]1OC(=O)NN=C1c1ccc(-c2ccc(O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O3.CH4/c1-9-15(21-22-16(24)25-9)11-4-7-13(14(8-11)17(18,19)20)10-2-5-12(23)6-3-10;/h2-9,23H,1H3,(H,22,24);1H4/t9-;/m0./s1
InChIKeyBXJKTMFDCDIROJ-FVGYRXGTSA-N
MW366.34 g/mol
LogP4.55
Rot. Bonds2

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

(6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane (PubChem CID 157491909) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is (6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane.

Molecular Properties

Compound Name(6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane
PubChem CID157491909
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name(6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane
SMILESC.C[C@@H]1OC(=O)NN=C1c1ccc(-c2ccc(O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O3.CH4/c1-9-15(21-22-16(24)25-9)11-4-7-13(14(8-11)17(18,19)20)10-2-5-12(23)6-3-10;/h2-9,23H,1H3,(H,22,24);1H4/t9-;/m0./s1
InChIKeyBXJKTMFDCDIROJ-FVGYRXGTSA-N
XLogP4.55
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane?
The IUPAC name of (6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane (CID 157491909) is (6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane.
What is the SMILES notation for (6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane?
The canonical SMILES for (6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane is C.C[C@@H]1OC(=O)NN=C1c1ccc(-c2ccc(O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane?
The InChIKey is BXJKTMFDCDIROJ-FVGYRXGTSA-N. The full InChI is InChI=1S/C17H13F3N2O3.CH4/c1-9-15(21-22-16(24)25-9)11-4-7-13(14(8-11)17(18,19)20)10-2-5-12(23)6-3-10;/h2-9,23H,1H3,(H,22,24);1H4/t9-;/m0./s1.
What are the key properties of (6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane?
(6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane has a molecular weight of 366.34 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one;methane is sourced from PubChem (CID 157491909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).