3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

C15H17F2N3O3 — CID 86802363

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCCN3C)n2)ccc1OC(F)F
InChIInChI=1S/C15H17F2N3O3/c1-20-7-3-4-10(20)14-18-13(19-23-14)9-5-6-11(22-15(16)17)12(8-9)21-2/h5-6,8,10,15H,3-4,7H2,1-2H3
InChIKeyOQRJYYYWJMOITR-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.11
Rot. Bonds5

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 86802363) has the molecular formula C15H17F2N3O3 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID86802363
Molecular FormulaC15H17F2N3O3
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(C3CCCN3C)n2)ccc1OC(F)F
InChIInChI=1S/C15H17F2N3O3/c1-20-7-3-4-10(20)14-18-13(19-23-14)9-5-6-11(22-15(16)17)12(8-9)21-2/h5-6,8,10,15H,3-4,7H2,1-2H3
InChIKeyOQRJYYYWJMOITR-UHFFFAOYSA-N
XLogP3.11
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 145056901
5-cyclohexyl-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 957265
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
(4-tert-butylphenyl)-[(2R)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 98042149
3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120835627
3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 166763547
5-(1-methylpyrrolidin-2-yl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
CID 71060918
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775991
2-(3-chloro-4-methoxyphenyl)-1-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91888728
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
3-(3H-benzimidazol-5-yl)-5-(1-methylazepan-2-yl)-1,2,4-oxadiazole
CID 72847122

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 86802363) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is COc1cc(-c2noc(C3CCCN3C)n2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is OQRJYYYWJMOITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3/c1-20-7-3-4-10(20)14-18-13(19-23-14)9-5-6-11(22-15(16)17)12(8-9)21-2/h5-6,8,10,15H,3-4,7H2,1-2H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 325.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 86802363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).