2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride

C22H26ClFN4O — CID 120839370

IUPAC2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESCl.NCC(c1ccc(F)cc1)c1nc(-c2cccc(CN3CCCCC3)c2)no1
InChIInChI=1S/C22H25FN4O.ClH/c23-19-9-7-17(8-10-19)20(14-24)22-25-21(26-28-22)18-6-4-5-16(13-18)15-27-11-2-1-3-12-27;/h4-10,13,20H,1-3,11-12,14-15,24H2;1H
InChIKeyXMAOIJXAPVOIEC-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.37
Rot. Bonds6

About 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride

2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (PubChem CID 120839370) has the molecular formula C22H26ClFN4O and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
PubChem CID120839370
Molecular FormulaC22H26ClFN4O
Molecular Weight416.93 g/mol
Exact Mass416.18
IUPAC Name2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESCl.NCC(c1ccc(F)cc1)c1nc(-c2cccc(CN3CCCCC3)c2)no1
InChIInChI=1S/C22H25FN4O.ClH/c23-19-9-7-17(8-10-19)20(14-24)22-25-21(26-28-22)18-6-4-5-16(13-18)15-27-11-2-1-3-12-27;/h4-10,13,20H,1-3,11-12,14-15,24H2;1H
InChIKeyXMAOIJXAPVOIEC-UHFFFAOYSA-N
XLogP4.37
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-cyclohexylbutan-2-yl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 167745043
3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120839306
2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 120842109
5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
CID 21180398
3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120839400
[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117438451
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 116807937
5-(2-methylpiperidin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839329
2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-(4-fluorophenyl)ethanamine
CID 120837814
5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839379
3-[3-(piperidin-1-ylmethyl)phenyl]-5-(2-pyridin-3-ylpropan-2-yl)-1,2,4-oxadiazole
CID 75453244
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728444

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The IUPAC name of 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (CID 120839370) is 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is Cl.NCC(c1ccc(F)cc1)c1nc(-c2cccc(CN3CCCCC3)c2)no1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The InChIKey is XMAOIJXAPVOIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O.ClH/c23-19-9-7-17(8-10-19)20(14-24)22-25-21(26-28-22)18-6-4-5-16(13-18)15-27-11-2-1-3-12-27;/h4-10,13,20H,1-3,11-12,14-15,24H2;1H.
What are the key properties of 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120839370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).