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

C16H17F3N2O3 — CID 137462665

IUPAC5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(C3CCC(O)CC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)13-7-10(14-8-24-15(23)21-20-14)3-6-12(13)9-1-4-11(22)5-2-9/h3,6-7,9,11,22H,1-2,4-5,8H2,(H,21,23)
InChIKeyDQYWGDBDHLHSCD-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.17
Rot. Bonds2

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

5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462665) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462665
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(C3CCC(O)CC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)13-7-10(14-8-24-15(23)21-20-14)3-6-12(13)9-1-4-11(22)5-2-9/h3,6-7,9,11,22H,1-2,4-5,8H2,(H,21,23)
InChIKeyDQYWGDBDHLHSCD-UHFFFAOYSA-N
XLogP3.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one with MolForge

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Related Compounds

Bay-2666605
CID 137465182
US11427553, Example 162
CID 137462652
US11427553, Example 154
CID 137462656
US11427553, Example 177
CID 137462657
US11427553, Example 179
CID 137462688
US11427553, Example 15
CID 137462707
US11427553, Example 112
CID 137462722
US11427553, Example 171
CID 137462729
US11427553, Example 267
CID 137462730
US11427553, Example 115
CID 137462745
US11427553, Example 92
CID 137462748
US11427553, Example 107
CID 137462762

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462665) is 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(C3CCC(O)CC3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is DQYWGDBDHLHSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c17-16(18,19)13-7-10(14-8-24-15(23)21-20-14)3-6-12(13)9-1-4-11(22)5-2-9/h3,6-7,9,11,22H,1-2,4-5,8H2,(H,21,23).
What are the key properties of 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 342.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).