1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile

C16H15F3N4O2 — CID 137462727

IUPAC1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-7-11(13-9-25-15(24)22-21-13)1-2-14(12)23-5-3-10(8-20)4-6-23/h1-2,7,10H,3-6,9H2,(H,22,24)
InChIKeyHEXIGMPICOZSLA-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.89
Rot. Bonds2

About 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile

1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile (PubChem CID 137462727) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
PubChem CID137462727
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-7-11(13-9-25-15(24)22-21-13)1-2-14(12)23-5-3-10(8-20)4-6-23/h1-2,7,10H,3-6,9H2,(H,22,24)
InChIKeyHEXIGMPICOZSLA-UHFFFAOYSA-N
XLogP2.89
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

US11427553, Example 210
CID 137462649
US11427553, Example 221
CID 137462650
US11427553, Example 65
CID 137462660
US11427553, Example 248
CID 137462672
US11427553, Example 223
CID 137462689
US11427553, Example 204
CID 137462705
US11427553, Example 4
CID 137462706
US11427553, Example 242
CID 137462712
US11427553, Example 21
CID 137462715
US11427553, Example 258
CID 137462728
US11427553, Example 253
CID 137462741
US11427553, Example 280
CID 137462746

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile (CID 137462727) is 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile is N#CC1CCN(c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
The InChIKey is HEXIGMPICOZSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)12-7-11(13-9-25-15(24)22-21-13)1-2-14(12)23-5-3-10(8-20)4-6-23/h1-2,7,10H,3-6,9H2,(H,22,24).
What are the key properties of 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile?
1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile has a molecular weight of 352.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile is sourced from PubChem (CID 137462727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).