3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride

C15H19ClFN3O — CID 120893889

IUPAC3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
SMILESC[C@H]1C[C@@H](c2nc(Cc3cccc(F)c3)no2)CCN1.Cl
InChIInChI=1S/C15H18FN3O.ClH/c1-10-7-12(5-6-17-10)15-18-14(19-20-15)9-11-3-2-4-13(16)8-11;/h2-4,8,10,12,17H,5-7,9H2,1H3;1H/t10-,12-;/m0./s1
InChIKeyZXGMTXRLVUOJOJ-JGAZGGJJSA-N
MW311.79 g/mol
LogP3.08
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride

3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120893889) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120893889
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
SMILESC[C@H]1C[C@@H](c2nc(Cc3cccc(F)c3)no2)CCN1.Cl
InChIInChI=1S/C15H18FN3O.ClH/c1-10-7-12(5-6-17-10)15-18-14(19-20-15)9-11-3-2-4-13(16)8-11;/h2-4,8,10,12,17H,5-7,9H2,1H3;1H/t10-,12-;/m0./s1
InChIKeyZXGMTXRLVUOJOJ-JGAZGGJJSA-N
XLogP3.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780837
3-benzyl-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743251
3-[(3-fluorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424846
3-[(3-fluorophenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120893894
3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743401
5-(3-bicyclo[3.2.1]octanyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 166326629
3-[(3-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893922
3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900480
3-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743359
3-[(3-fluorophenyl)methyl]-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
CID 120893888
3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780864
(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-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride (CID 120893889) is 3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride is C[C@H]1C[C@@H](c2nc(Cc3cccc(F)c3)no2)CCN1.Cl.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is ZXGMTXRLVUOJOJ-JGAZGGJJSA-N. The full InChI is InChI=1S/C15H18FN3O.ClH/c1-10-7-12(5-6-17-10)15-18-14(19-20-15)9-11-3-2-4-13(16)8-11;/h2-4,8,10,12,17H,5-7,9H2,1H3;1H/t10-,12-;/m0./s1.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride?
3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 311.79 g/mol, XLogP of 3.08, 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-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120893889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).