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

C14H15F3N2O3 — CID 154663839

IUPAC(6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-3-6-21-11-5-4-9(7-10(11)14(15,16)17)12-8(2)22-13(20)19-18-12/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyALOSYUZXDLJDEX-QMMMGPOBSA-N
MW316.28 g/mol
LogP3.33
Rot. Bonds4

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

(6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 154663839) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is (6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID154663839
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name(6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-3-6-21-11-5-4-9(7-10(11)14(15,16)17)12-8(2)22-13(20)19-18-12/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyALOSYUZXDLJDEX-QMMMGPOBSA-N
XLogP3.33
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 154663839) is (6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F.
What is the InChIKey of (6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is ALOSYUZXDLJDEX-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-3-6-21-11-5-4-9(7-10(11)14(15,16)17)12-8(2)22-13(20)19-18-12/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)/t8-/m0/s1.
What are the key properties of (6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 316.28 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 154663839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).