3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole

C16H20FN3O2 — CID 138021548

IUPAC3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCOCc1cc(-c2noc(CC3CCN(C)C3)n2)ccc1F
InChIInChI=1S/C16H20FN3O2/c1-20-6-5-11(9-20)7-15-18-16(19-22-15)12-3-4-14(17)13(8-12)10-21-2/h3-4,8,11H,5-7,9-10H2,1-2H3
InChIKeyGTHRZEOLARYZOC-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.52
Rot. Bonds5

About 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole

3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole (PubChem CID 138021548) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
PubChem CID138021548
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCOCc1cc(-c2noc(CC3CCN(C)C3)n2)ccc1F
InChIInChI=1S/C16H20FN3O2/c1-20-6-5-11(9-20)7-15-18-16(19-22-15)12-3-4-14(17)13(8-12)10-21-2/h3-4,8,11H,5-7,9-10H2,1-2H3
InChIKeyGTHRZEOLARYZOC-UHFFFAOYSA-N
XLogP2.52
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
CID 154771153
3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
CID 138046396
5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 64610434
[3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117489651
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 98798837
5-(cyclohexylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888719
(4-fluorophenyl)-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 91906465
3-(3-fluoro-4-methylphenyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62689952
2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenol
CID 174613823
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
2-(4-methoxyphenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 91916671

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole (CID 138021548) is 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole is COCc1cc(-c2noc(CC3CCN(C)C3)n2)ccc1F.
What is the InChIKey of 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is GTHRZEOLARYZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-20-6-5-11(9-20)7-15-18-16(19-22-15)12-3-4-14(17)13(8-12)10-21-2/h3-4,8,11H,5-7,9-10H2,1-2H3.
What are the key properties of 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole?
3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 305.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(methoxymethyl)phenyl]-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 138021548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).