5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C21H20F3N3O — CID 110091594

IUPAC5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(C3CCN(CCc4ccccc4)C3)n2)c1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)18-8-4-7-16(13-18)19-25-20(28-26-19)17-10-12-27(14-17)11-9-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2
InChIKeyLZIFAWGQXOGDGZ-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.79
Rot. Bonds5

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

5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 110091594) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID110091594
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(C3CCN(CCc4ccccc4)C3)n2)c1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)18-8-4-7-16(13-18)19-25-20(28-26-19)17-10-12-27(14-17)11-9-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2
InChIKeyLZIFAWGQXOGDGZ-UHFFFAOYSA-N
XLogP4.79
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 110091594) is 5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2noc(C3CCN(CCc4ccccc4)C3)n2)c1.
What is the InChIKey of 5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is LZIFAWGQXOGDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c22-21(23,24)18-8-4-7-16(13-18)19-25-20(28-26-19)17-10-12-27(14-17)11-9-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2.
What are the key properties of 5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 387.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 110091594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).