N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide

C22H21F3N4O3 — CID 89191296

IUPACN-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCC1C
InChIInChI=1S/C22H21F3N4O3/c1-14-7-5-6-12-29(14)17-11-10-15(13-18(17)28(2)30)21-26-20(27-32-21)16-8-3-4-9-19(16)31-22(23,24)25/h3-4,8-11,13-14H,2,5-7,12H2,1H3
InChIKeyYCMAIHNNOWXHMK-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.52
Rot. Bonds5

About N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide

N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide (PubChem CID 89191296) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide
PubChem CID89191296
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCC1C
InChIInChI=1S/C22H21F3N4O3/c1-14-7-5-6-12-29(14)17-11-10-15(13-18(17)28(2)30)21-26-20(27-32-21)16-8-3-4-9-19(16)31-22(23,24)25/h3-4,8-11,13-14H,2,5-7,12H2,1H3
InChIKeyYCMAIHNNOWXHMK-UHFFFAOYSA-N
XLogP5.52
TPSA77.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide?
The IUPAC name of N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide (CID 89191296) is N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide.
What is the SMILES notation for N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide?
The canonical SMILES for N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide is C=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCC1C.
What is the InChIKey of N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide?
The InChIKey is YCMAIHNNOWXHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-14-7-5-6-12-29(14)17-11-10-15(13-18(17)28(2)30)21-26-20(27-32-21)16-8-3-4-9-19(16)31-22(23,24)25/h3-4,8-11,13-14H,2,5-7,12H2,1H3.
What are the key properties of N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide?
N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide has a molecular weight of 446.43 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide is sourced from PubChem (CID 89191296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).