3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole

C16H18F3N3O2 — CID 153437908

IUPAC3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole
SMILESCC1CCN(Cc2nonc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3N3O2/c1-11-6-8-22(9-7-11)10-14-15(21-24-20-14)12-2-4-13(5-3-12)23-16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeyVSAIEZIVAYDFAH-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.87
Rot. Bonds4

About 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole

3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole (PubChem CID 153437908) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole
PubChem CID153437908
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole
SMILESCC1CCN(Cc2nonc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3N3O2/c1-11-6-8-22(9-7-11)10-14-15(21-24-20-14)12-2-4-13(5-3-12)23-16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeyVSAIEZIVAYDFAH-UHFFFAOYSA-N
XLogP3.87
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(Difluoromethoxy)phenyl]-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524133
3-[4-(Difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524187
4-(4-Methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524333
3-(4-Methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 142354518
3,4-Bis(4-methoxyphenyl)-1,2,5-oxadiazole
CID 11335037
6-Methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 129620671
4-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-3-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 134524144
3-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 134524323
4-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 146591531
(3aR,6aS)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 146591542
(3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 146591544
(4aR,7aS)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
CID 146591550

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole?
The IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole (CID 153437908) is 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole?
The canonical SMILES for 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole is CC1CCN(Cc2nonc2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole?
The InChIKey is VSAIEZIVAYDFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-11-6-8-22(9-7-11)10-14-15(21-24-20-14)12-2-4-13(5-3-12)23-16(17,18)19/h2-5,11H,6-10H2,1H3.
What are the key properties of 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole?
3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole has a molecular weight of 341.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperidin-1-yl)methyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazole is sourced from PubChem (CID 153437908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).