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

C17H14F3N3O2 — CID 137463006

IUPAC(6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)O[C@H]3C)cc2C(F)(F)F)cn1
InChIInChI=1S/C17H14F3N3O2/c1-9-3-4-12(8-21-9)13-6-5-11(7-14(13)17(18,19)20)15-10(2)25-16(24)23-22-15/h3-8,10H,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyRDPTWFYHEIZOBA-JTQLQIEISA-N
MW349.31 g/mol
LogP3.91
Rot. Bonds2

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

(6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463006) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is (6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463006
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name(6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)O[C@H]3C)cc2C(F)(F)F)cn1
InChIInChI=1S/C17H14F3N3O2/c1-9-3-4-12(8-21-9)13-6-5-11(7-14(13)17(18,19)20)15-10(2)25-16(24)23-22-15/h3-8,10H,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyRDPTWFYHEIZOBA-JTQLQIEISA-N
XLogP3.91
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.91
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-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463006) is (6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1ccc(-c2ccc(C3=NNC(=O)O[C@H]3C)cc2C(F)(F)F)cn1.
What is the InChIKey of (6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is RDPTWFYHEIZOBA-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-9-3-4-12(8-21-9)13-6-5-11(7-14(13)17(18,19)20)15-10(2)25-16(24)23-22-15/h3-8,10H,1-2H3,(H,23,24)/t10-/m0/s1.
What are the key properties of (6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-6-methyl-5-[4-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 349.31 g/mol, XLogP of 3.91, 2 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-(6-methyl-3-pyridinyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).