2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride

C16H21ClF3N5O — CID 120957011

IUPAC2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride
SMILESCN1CCNCC1c1noc(CNC(c2ccccc2)C(F)(F)F)n1.Cl
InChIInChI=1S/C16H20F3N5O.ClH/c1-24-8-7-20-9-12(24)15-22-13(25-23-15)10-21-14(16(17,18)19)11-5-3-2-4-6-11;/h2-6,12,14,20-21H,7-10H2,1H3;1H
InChIKeyZKDIKXPTGGNISP-UHFFFAOYSA-N
MW391.83 g/mol
LogP2.46
Rot. Bonds5

About 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride

2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride (PubChem CID 120957011) has the molecular formula C16H21ClF3N5O and a molecular weight of 391.83 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride
PubChem CID120957011
Molecular FormulaC16H21ClF3N5O
Molecular Weight391.83 g/mol
Exact Mass391.14
IUPAC Name2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride
SMILESCN1CCNCC1c1noc(CNC(c2ccccc2)C(F)(F)F)n1.Cl
InChIInChI=1S/C16H20F3N5O.ClH/c1-24-8-7-20-9-12(24)15-22-13(25-23-15)10-21-14(16(17,18)19)11-5-3-2-4-6-11;/h2-6,12,14,20-21H,7-10H2,1H3;1H
InChIKeyZKDIKXPTGGNISP-UHFFFAOYSA-N
XLogP2.46
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride with MolForge

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Related Compounds

N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide;hydrochloride
CID 120956861
5-[2-(2-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956329
3-(1-methylpiperazin-2-yl)-5-[2-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole
CID 120956938
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959984
5-[2-(4-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961645
3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole
CID 120958537
5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958824
3-(1-methylpiperazin-2-yl)-5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,2,4-oxadiazole
CID 120960405
3-(1-methylpiperazin-2-yl)-5-[2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazole
CID 120957348
3-(1-methylpiperazin-2-yl)-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 120959607
3-(1-methylpiperazin-2-yl)-5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazole;hydrochloride
CID 120960732

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride?
The IUPAC name of 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride (CID 120957011) is 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride is CN1CCNCC1c1noc(CNC(c2ccccc2)C(F)(F)F)n1.Cl.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride?
The InChIKey is ZKDIKXPTGGNISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O.ClH/c1-24-8-7-20-9-12(24)15-22-13(25-23-15)10-21-14(16(17,18)19)11-5-3-2-4-6-11;/h2-6,12,14,20-21H,7-10H2,1H3;1H.
What are the key properties of 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride?
2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride has a molecular weight of 391.83 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride is sourced from PubChem (CID 120957011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).