3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium

C16H19F2N3O3 — CID 134524187

IUPAC3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCC1CCN(Cc2no[n+]([O-])c2-c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C16H19F2N3O3/c1-11-6-8-20(9-7-11)10-14-15(21(22)24-19-14)12-2-4-13(5-3-12)23-16(17)18/h2-5,11,16H,6-10H2,1H3
InChIKeyIOCBIRIOXYFHIX-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.81
Rot. Bonds5

About 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium

3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 134524187) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID134524187
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCC1CCN(Cc2no[n+]([O-])c2-c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C16H19F2N3O3/c1-11-6-8-20(9-7-11)10-14-15(21(22)24-19-14)12-2-4-13(5-3-12)23-16(17)18/h2-5,11,16H,6-10H2,1H3
InChIKeyIOCBIRIOXYFHIX-UHFFFAOYSA-N
XLogP2.81
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

CID 134524133
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CID 134524333
CID 142354518
CID 142354518
CID 129620671
CID 129620671
CID 134523833
CID 134523833
CID 134524144
CID 134524144
CID 134524323
CID 134524323
CID 146591531
CID 146591531
CID 146591542
CID 146591542
CID 146591544
CID 146591544
CID 146591549
CID 146591549
CID 146591550
CID 146591550

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium (CID 134524187) is 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium is CC1CCN(Cc2no[n+]([O-])c2-c2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is IOCBIRIOXYFHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c1-11-6-8-20(9-7-11)10-14-15(21(22)24-19-14)12-2-4-13(5-3-12)23-16(17)18/h2-5,11,16H,6-10H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 339.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 134524187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).