5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C21H17F6N3O2 — CID 25255175

IUPAC5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccccc1-c1noc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17F6N3O2/c22-20(23,24)15-12-13(8-9-16(15)30-10-4-1-5-11-30)19-28-18(29-32-19)14-6-2-3-7-17(14)31-21(25,26)27/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyASTLPXOQIQABJF-UHFFFAOYSA-N
MW457.37 g/mol
LogP6.31
Rot. Bonds4

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

5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 25255175) has the molecular formula C21H17F6N3O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID25255175
Molecular FormulaC21H17F6N3O2
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC Name5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccccc1-c1noc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17F6N3O2/c22-20(23,24)15-12-13(8-9-16(15)30-10-4-1-5-11-30)19-28-18(29-32-19)14-6-2-3-7-17(14)31-21(25,26)27/h2-3,6-9,12H,1,4-5,10-11H2
InChIKeyASTLPXOQIQABJF-UHFFFAOYSA-N
XLogP6.31
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 25255175) is 5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is FC(F)(F)Oc1ccccc1-c1noc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is ASTLPXOQIQABJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O2/c22-20(23,24)15-12-13(8-9-16(15)30-10-4-1-5-11-30)19-28-18(29-32-19)14-6-2-3-7-17(14)31-21(25,26)27/h2-3,6-9,12H,1,4-5,10-11H2.
What are the key properties of 5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 457.37 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25255175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).