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

C21H19F4N3O2 — CID 25222742

IUPAC3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19F4N3O2/c1-29-18-8-6-14(22)12-15(18)19-26-20(30-27-19)13-5-7-17(16(11-13)21(23,24)25)28-9-3-2-4-10-28/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyNBVOJZKZQMFQJQ-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.56
Rot. Bonds4

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

3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 25222742) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID25222742
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC Name3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19F4N3O2/c1-29-18-8-6-14(22)12-15(18)19-26-20(30-27-19)13-5-7-17(16(11-13)21(23,24)25)28-9-3-2-4-10-28/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyNBVOJZKZQMFQJQ-UHFFFAOYSA-N
XLogP5.56
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 25222742) is 3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is NBVOJZKZQMFQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-29-18-8-6-14(22)12-15(18)19-26-20(30-27-19)13-5-7-17(16(11-13)21(23,24)25)28-9-3-2-4-10-28/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 421.39 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)-5-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25222742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).