5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride

C19H19ClF3N5O — CID 120755789

IUPAC5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.FC(F)(F)c1ccc(-c2noc(CN3CCNCC3c3cccnc3)n2)cc1
InChIInChI=1S/C19H18F3N5O.ClH/c20-19(21,22)15-5-3-13(4-6-15)18-25-17(28-26-18)12-27-9-8-24-11-16(27)14-2-1-7-23-10-14;/h1-7,10,16,24H,8-9,11-12H2;1H
InChIKeyDACAPTKYMWMZDQ-UHFFFAOYSA-N
MW425.84 g/mol
LogP3.72
Rot. Bonds4

About 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride

5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120755789) has the molecular formula C19H19ClF3N5O and a molecular weight of 425.84 g/mol. Its IUPAC name is 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120755789
Molecular FormulaC19H19ClF3N5O
Molecular Weight425.84 g/mol
Exact Mass425.12
IUPAC Name5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.FC(F)(F)c1ccc(-c2noc(CN3CCNCC3c3cccnc3)n2)cc1
InChIInChI=1S/C19H18F3N5O.ClH/c20-19(21,22)15-5-3-13(4-6-15)18-25-17(28-26-18)12-27-9-8-24-11-16(27)14-2-1-7-23-10-14;/h1-7,10,16,24H,8-9,11-12H2;1H
InChIKeyDACAPTKYMWMZDQ-UHFFFAOYSA-N
XLogP3.72
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

3-(2-methylpropyl)-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 120754243
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120768312
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120846483
5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120757172
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
5-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 120770738
5-methyl-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-oxazole;dihydrochloride
CID 120754848
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
5-cyclopropyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120755250
3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,2-oxazole;hydrochloride
CID 120755446
1-[(2-bromophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755094
5-(4-bromophenyl)-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 120755758

Frequently Asked Questions

What is the IUPAC name of 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride (CID 120755789) is 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride is Cl.FC(F)(F)c1ccc(-c2noc(CN3CCNCC3c3cccnc3)n2)cc1.
What is the InChIKey of 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is DACAPTKYMWMZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O.ClH/c20-19(21,22)15-5-3-13(4-6-15)18-25-17(28-26-18)12-27-9-8-24-11-16(27)14-2-1-7-23-10-14;/h1-7,10,16,24H,8-9,11-12H2;1H.
What are the key properties of 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 425.84 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120755789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).