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

C14H16FN3O — CID 102780837

IUPAC3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCC1CCNC1c1nc(Cc2cccc(F)c2)no1
InChIInChI=1S/C14H16FN3O/c1-9-5-6-16-13(9)14-17-12(18-19-14)8-10-3-2-4-11(15)7-10/h2-4,7,9,13,16H,5-6,8H2,1H3
InChIKeyDBSJQNDMZJSFMI-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.47
Rot. Bonds3

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

3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 102780837) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID102780837
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCC1CCNC1c1nc(Cc2cccc(F)c2)no1
InChIInChI=1S/C14H16FN3O/c1-9-5-6-16-13(9)14-17-12(18-19-14)8-10-3-2-4-11(15)7-10/h2-4,7,9,13,16H,5-6,8H2,1H3
InChIKeyDBSJQNDMZJSFMI-UHFFFAOYSA-N
XLogP2.47
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780864
3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893889
3-[(3-methoxyphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780842
3-[(3-fluorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424846
3-[(3,5-difluorophenyl)methyl]-5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107070886
3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900480
3-[(3-fluorophenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120893894
4-[[5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 102780766
3-[(3-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893922
5-(3-bicyclo[3.2.1]octanyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 166326629
3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
CID 120893888
(3R,5S)-5-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911149

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 102780837) is 3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is CC1CCNC1c1nc(Cc2cccc(F)c2)no1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is DBSJQNDMZJSFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-9-5-6-16-13(9)14-17-12(18-19-14)8-10-3-2-4-11(15)7-10/h2-4,7,9,13,16H,5-6,8H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 261.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102780837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).