[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

C16H22Cl2F3N5O — CID 120752538

IUPAC[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)no1
InChIInChI=1S/C16H20F3N5O.2ClH/c17-16(18,19)13-3-1-2-12(8-13)10-23-4-6-24(7-5-23)11-14-21-15(9-20)25-22-14;;/h1-3,8H,4-7,9-11,20H2;2*1H
InChIKeyWNRXKUIGLINFMG-UHFFFAOYSA-N
MW428.29 g/mol
LogP2.71
Rot. Bonds5

About [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (PubChem CID 120752538) has the molecular formula C16H22Cl2F3N5O and a molecular weight of 428.29 g/mol. Its IUPAC name is [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
PubChem CID120752538
Molecular FormulaC16H22Cl2F3N5O
Molecular Weight428.29 g/mol
Exact Mass427.12
IUPAC Name[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)no1
InChIInChI=1S/C16H20F3N5O.2ClH/c17-16(18,19)13-3-1-2-12(8-13)10-23-4-6-24(7-5-23)11-14-21-15(9-20)25-22-14;;/h1-3,8H,4-7,9-11,20H2;2*1H
InChIKeyWNRXKUIGLINFMG-UHFFFAOYSA-N
XLogP2.71
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752296
2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride
CID 120752845
3-ethyl-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 134052552
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 120751079
[3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750498
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752944
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
pyrrolidin-1-yl-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 25376306
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833280

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The IUPAC name of [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (CID 120752538) is [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.
What is the SMILES notation for [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The canonical SMILES for [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is Cl.Cl.NCc1nc(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)no1.
What is the InChIKey of [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The InChIKey is WNRXKUIGLINFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O.2ClH/c17-16(18,19)13-3-1-2-12(8-13)10-23-4-6-24(7-5-23)11-14-21-15(9-20)25-22-14;;/h1-3,8H,4-7,9-11,20H2;2*1H.
What are the key properties of [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride has a molecular weight of 428.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120752538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).