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

C16H18F3N3O2 — CID 139328910

IUPAC3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCON1CCC(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C16H18F3N3O2/c1-23-22-8-6-12(7-9-22)10-11-2-4-13(5-3-11)14-20-15(24-21-14)16(17,18)19/h2-5,12H,6-10H2,1H3
InChIKeySPVYUWGWLPZTQR-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.57
Rot. Bonds4

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

3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 139328910) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID139328910
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCON1CCC(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C16H18F3N3O2/c1-23-22-8-6-12(7-9-22)10-11-2-4-13(5-3-11)14-20-15(24-21-14)16(17,18)19/h2-5,12H,6-10H2,1H3
InChIKeySPVYUWGWLPZTQR-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
4-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-2-one
CID 137358408
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240
1-[4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
CID 156780426
N-[(1-methylpyrrolidin-3-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 71230828
N-cyclopropyl-2,2-dimethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768332
N-(cyclopropylmethyl)-2-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768546
(E)-N-methoxy-2-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]ethanimine
CID 155179224
tert-butyl 4-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 138489818
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
4-(hydroxymethyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-1-carboxamide
CID 126769950

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 139328910) is 3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CON1CCC(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1.
What is the InChIKey of 3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is SPVYUWGWLPZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-23-22-8-6-12(7-9-22)10-11-2-4-13(5-3-11)14-20-15(24-21-14)16(17,18)19/h2-5,12H,6-10H2,1H3.
What are the key properties of 3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 341.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methoxypiperidin-4-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139328910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).