1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

C21H20FN3O3 — CID 166600535

IUPAC1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(F)(c3nc(-c4ccccc4)no3)C2)cc1
InChIInChI=1S/C21H20FN3O3/c1-27-17-9-7-15(8-10-17)13-18(26)25-12-11-21(22,14-25)20-23-19(24-28-20)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyMRYPTQJRZNDNRP-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.38
Rot. Bonds5

About 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 166600535) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID166600535
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(F)(c3nc(-c4ccccc4)no3)C2)cc1
InChIInChI=1S/C21H20FN3O3/c1-27-17-9-7-15(8-10-17)13-18(26)25-12-11-21(22,14-25)20-23-19(24-28-20)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyMRYPTQJRZNDNRP-UHFFFAOYSA-N
XLogP3.38
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 166604531
1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(4-methoxyphenyl)ethanone
CID 146066446
3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119259197
2-(4-methoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125128716
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 91888761
5-[[3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 171998286
2-(4-methoxyphenyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 4901930
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
3-(4-methoxyphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895154
2-(3-methoxyphenyl)-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]ethanone
CID 91905478
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 166600535) is 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC(F)(c3nc(-c4ccccc4)no3)C2)cc1.
What is the InChIKey of 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is MRYPTQJRZNDNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-27-17-9-7-15(8-10-17)13-18(26)25-12-11-21(22,14-25)20-23-19(24-28-20)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3.
What are the key properties of 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 381.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 166600535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).