5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole

C17H20F3N3O2 — CID 45182318

IUPAC5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
SMILESCOC1CCCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C17H20F3N3O2/c1-24-14-6-3-7-23(10-14)11-16-21-15(22-25-16)9-12-4-2-5-13(8-12)17(18,19)20/h2,4-5,8,14H,3,6-7,9-11H2,1H3
InChIKeyJTCCIVMPVAWDPF-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.29
Rot. Bonds5

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

5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole (PubChem CID 45182318) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
PubChem CID45182318
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
SMILESCOC1CCCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C17H20F3N3O2/c1-24-14-6-3-7-23(10-14)11-16-21-15(22-25-16)9-12-4-2-5-13(8-12)17(18,19)20/h2,4-5,8,14H,3,6-7,9-11H2,1H3
InChIKeyJTCCIVMPVAWDPF-UHFFFAOYSA-N
XLogP3.29
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 45226266
[(3S)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol
CID 25366802
[(3R)-1-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]piperidin-3-yl]methanol
CID 25366798
pyridin-2-yl-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 45182952
pyrrolidin-1-yl-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 25376306
5-[[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 25302716
3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42395337
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanol
CID 62021565
3-benzyl-5-[[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 45251270
3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole
CID 45242569
5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 126805916
3-[(3-fluorophenyl)methyl]-5-[[2-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 45202615

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole (CID 45182318) is 5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole is COC1CCCN(Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)C1.
What is the InChIKey of 5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole?
The InChIKey is JTCCIVMPVAWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-24-14-6-3-7-23(10-14)11-16-21-15(22-25-16)9-12-4-2-5-13(8-12)17(18,19)20/h2,4-5,8,14H,3,6-7,9-11H2,1H3.
What are the key properties of 5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole?
5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole has a molecular weight of 355.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 45182318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).