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

C21H20F3N3O2 — CID 110259448

IUPAC5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(C3CCN(CCOc4ccccc4)C3)n2)c1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)17-6-4-5-15(13-17)19-25-20(29-26-19)16-9-10-27(14-16)11-12-28-18-7-2-1-3-8-18/h1-8,13,16H,9-12,14H2
InChIKeyHHLPWIZSOFLNCR-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.62
Rot. Bonds6

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

5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 110259448) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID110259448
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(C3CCN(CCOc4ccccc4)C3)n2)c1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)17-6-4-5-15(13-17)19-25-20(29-26-19)16-9-10-27(14-16)11-12-28-18-7-2-1-3-8-18/h1-8,13,16H,9-12,14H2
InChIKeyHHLPWIZSOFLNCR-UHFFFAOYSA-N
XLogP4.62
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2-phenylethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 110091594
3-(3-methoxyphenyl)-5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110259408
5-[(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95830092
3-(3-methoxyphenyl)-5-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95829995
5-[(3S)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 95829977
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960
5-[1-(2-ethoxyphenyl)sulfonylazetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 121095965
5-[1-[(2-methylphenyl)methyl]azetidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 71784157
2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetamide
CID 71784129
[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 56770532
[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4640264
3-phenoxy-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52551149

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 110259448) is 5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2noc(C3CCN(CCOc4ccccc4)C3)n2)c1.
What is the InChIKey of 5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is HHLPWIZSOFLNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)17-6-4-5-15(13-17)19-25-20(29-26-19)16-9-10-27(14-16)11-12-28-18-7-2-1-3-8-18/h1-8,13,16H,9-12,14H2.
What are the key properties of 5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 403.40 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 110259448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).