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

C17H22FN3O — CID 134038786

IUPAC3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCCC2c2ccc(F)cc2)n1
InChIInChI=1S/C17H22FN3O/c1-2-3-6-16-19-17(22-20-16)12-21-11-4-5-15(21)13-7-9-14(18)10-8-13/h7-10,15H,2-6,11-12H2,1H3
InChIKeyFUOQSZLWFFDIST-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.89
Rot. Bonds6

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

3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 134038786) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID134038786
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCCC2c2ccc(F)cc2)n1
InChIInChI=1S/C17H22FN3O/c1-2-3-6-16-19-17(22-20-16)12-21-11-4-5-15(21)13-7-9-14(18)10-8-13/h7-10,15H,2-6,11-12H2,1H3
InChIKeyFUOQSZLWFFDIST-UHFFFAOYSA-N
XLogP3.89
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 134038787
5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 95715988
[3-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752300
5-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42929567
2-(4-fluorophenyl)-1-propylpyrrolidine
CID 102544448
5-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 127712347
3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51951815
4-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 94616382
3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
CID 124756604
5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 95718553
3-[(4-fluorophenyl)methyl]-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 53191893
5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 95709426

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 134038786) is 3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is CCCCc1noc(CN2CCCC2c2ccc(F)cc2)n1.
What is the InChIKey of 3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is FUOQSZLWFFDIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-2-3-6-16-19-17(22-20-16)12-21-11-4-5-15(21)13-7-9-14(18)10-8-13/h7-10,15H,2-6,11-12H2,1H3.
What are the key properties of 3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 303.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 134038786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).