3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

C23H19F6N3O — CID 2804492

IUPAC3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(C=Cc2noc(-c3ccc(CN4CCCC4)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6N3O/c24-22(25,26)18-11-16(12-19(13-18)23(27,28)29)5-8-20-30-21(33-31-20)17-6-3-15(4-7-17)14-32-9-1-2-10-32/h3-8,11-13H,1-2,9-10,14H2
InChIKeyAKXICDYOQZDWCC-UHFFFAOYSA-N
MW467.41 g/mol
LogP6.54
Rot. Bonds5

About 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 2804492) has the molecular formula C23H19F6N3O and a molecular weight of 467.41 g/mol. Its IUPAC name is 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID2804492
Molecular FormulaC23H19F6N3O
Molecular Weight467.41 g/mol
Exact Mass467.14
IUPAC Name3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(C=Cc2noc(-c3ccc(CN4CCCC4)cc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6N3O/c24-22(25,26)18-11-16(12-19(13-18)23(27,28)29)5-8-20-30-21(33-31-20)17-6-3-15(4-7-17)14-32-9-1-2-10-32/h3-8,11-13H,1-2,9-10,14H2
InChIKeyAKXICDYOQZDWCC-UHFFFAOYSA-N
XLogP6.54
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 2804492) is 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cc(C=Cc2noc(-c3ccc(CN4CCCC4)cc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is AKXICDYOQZDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O/c24-22(25,26)18-11-16(12-19(13-18)23(27,28)29)5-8-20-30-21(33-31-20)17-6-3-15(4-7-17)14-32-9-1-2-10-32/h3-8,11-13H,1-2,9-10,14H2.
What are the key properties of 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 467.41 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2804492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).