3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole

C15H17F2N3O — CID 64560210

IUPAC3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(Cc3ccc(F)cc3F)no2)CCNC1
InChIInChI=1S/C15H17F2N3O/c1-2-15(5-6-18-9-15)14-19-13(20-21-14)7-10-3-4-11(16)8-12(10)17/h3-4,8,18H,2,5-7,9H2,1H3
InChIKeyXWWDYIPQDIUVOO-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.58
Rot. Bonds4

About 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 64560210) has the molecular formula C15H17F2N3O and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID64560210
Molecular FormulaC15H17F2N3O
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(Cc3ccc(F)cc3F)no2)CCNC1
InChIInChI=1S/C15H17F2N3O/c1-2-15(5-6-18-9-15)14-19-13(20-21-14)7-10-3-4-11(16)8-12(10)17/h3-4,8,18H,2,5-7,9H2,1H3
InChIKeyXWWDYIPQDIUVOO-UHFFFAOYSA-N
XLogP2.58
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 64560210) is 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole is CCC1(c2nc(Cc3ccc(F)cc3F)no2)CCNC1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is XWWDYIPQDIUVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O/c1-2-15(5-6-18-9-15)14-19-13(20-21-14)7-10-3-4-11(16)8-12(10)17/h3-4,8,18H,2,5-7,9H2,1H3.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 293.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 64560210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).