3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole

C20H26FN3O2 — CID 159138024

IUPAC3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC[C@@H]1CC[C@@H](C)CN1C(c1ccc(F)cc1)c1nc(C2CC2)no1
InChIInChI=1S/C20H26FN3O2/c1-13-3-10-17(12-25-2)24(11-13)18(14-6-8-16(21)9-7-14)20-22-19(23-26-20)15-4-5-15/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3/t13-,17+,18?/m1/s1
InChIKeyKHSYGAABGMNIER-GTDUKUAFSA-N
MW359.45 g/mol
LogP3.92
Rot. Bonds6

About 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 159138024) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID159138024
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC[C@@H]1CC[C@@H](C)CN1C(c1ccc(F)cc1)c1nc(C2CC2)no1
InChIInChI=1S/C20H26FN3O2/c1-13-3-10-17(12-25-2)24(11-13)18(14-6-8-16(21)9-7-14)20-22-19(23-26-20)15-4-5-15/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3/t13-,17+,18?/m1/s1
InChIKeyKHSYGAABGMNIER-GTDUKUAFSA-N
XLogP3.92
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 159138024) is 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole is COC[C@@H]1CC[C@@H](C)CN1C(c1ccc(F)cc1)c1nc(C2CC2)no1.
What is the InChIKey of 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is KHSYGAABGMNIER-GTDUKUAFSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-13-3-10-17(12-25-2)24(11-13)18(14-6-8-16(21)9-7-14)20-22-19(23-26-20)15-4-5-15/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3/t13-,17+,18?/m1/s1.
What are the key properties of 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 359.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(4-fluorophenyl)-[(2S,5R)-2-(methoxymethyl)-5-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 159138024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).