5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C21H22FN3O2 — CID 78898931

IUPAC5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CCCC3Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H22FN3O2/c1-26-19-9-7-16(8-10-19)21-23-20(27-24-21)14-25-11-3-6-18(25)13-15-4-2-5-17(22)12-15/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3
InChIKeyDBXLMRYVXSUNFD-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.09
Rot. Bonds6

About 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 78898931) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID78898931
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CCCC3Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H22FN3O2/c1-26-19-9-7-16(8-10-19)21-23-20(27-24-21)14-25-11-3-6-18(25)13-15-4-2-5-17(22)12-15/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3
InChIKeyDBXLMRYVXSUNFD-UHFFFAOYSA-N
XLogP4.09
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 78898931) is 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CN3CCCC3Cc3cccc(F)c3)n2)cc1.
What is the InChIKey of 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is DBXLMRYVXSUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-26-19-9-7-16(8-10-19)21-23-20(27-24-21)14-25-11-3-6-18(25)13-15-4-2-5-17(22)12-15/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3.
What are the key properties of 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 367.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 78898931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).