2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C21H28FN5O2 — CID 78881389

IUPAC2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(-c2noc(C(C)N3CCN(CC(=O)N4CCCC4)CC3)n2)ccc1F
InChIInChI=1S/C21H28FN5O2/c1-15-13-17(5-6-18(15)22)20-23-21(29-24-20)16(2)26-11-9-25(10-12-26)14-19(28)27-7-3-4-8-27/h5-6,13,16H,3-4,7-12,14H2,1-2H3
InChIKeyFCYYACCJJWEQCB-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.49
Rot. Bonds5

About 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78881389) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78881389
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(-c2noc(C(C)N3CCN(CC(=O)N4CCCC4)CC3)n2)ccc1F
InChIInChI=1S/C21H28FN5O2/c1-15-13-17(5-6-18(15)22)20-23-21(29-24-20)16(2)26-11-9-25(10-12-26)14-19(28)27-7-3-4-8-27/h5-6,13,16H,3-4,7-12,14H2,1-2H3
InChIKeyFCYYACCJJWEQCB-UHFFFAOYSA-N
XLogP2.49
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 78881160
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670
N-benzyl-2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 78898091
2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 95158999
1-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 78899147
2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol
CID 86993111
1-[3-fluoro-4-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone
CID 78881465
[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 78881158
1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55511207
4-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]phenol
CID 78898660
1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-3-ol
CID 110892569
2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 78898819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 78881389) is 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is Cc1cc(-c2noc(C(C)N3CCN(CC(=O)N4CCCC4)CC3)n2)ccc1F.
What is the InChIKey of 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is FCYYACCJJWEQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-15-13-17(5-6-18(15)22)20-23-21(29-24-20)16(2)26-11-9-25(10-12-26)14-19(28)27-7-3-4-8-27/h5-6,13,16H,3-4,7-12,14H2,1-2H3.
What are the key properties of 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 401.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78881389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).