1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

C18H24ClF3N4O2 — CID 120912269

IUPAC1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCOc1cc(CN2CCNCC2c2nccn2C)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C18H23F3N4O2.ClH/c1-24-7-6-23-17(24)14-10-22-5-8-25(14)11-13-3-4-15(16(9-13)26-2)27-12-18(19,20)21;/h3-4,6-7,9,14,22H,5,8,10-12H2,1-2H3;1H
InChIKeyCCYRYJOTQWZFSN-UHFFFAOYSA-N
MW420.86 g/mol
LogP2.94
Rot. Bonds6

About 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (PubChem CID 120912269) has the molecular formula C18H24ClF3N4O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
PubChem CID120912269
Molecular FormulaC18H24ClF3N4O2
Molecular Weight420.86 g/mol
Exact Mass420.15
IUPAC Name1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCOc1cc(CN2CCNCC2c2nccn2C)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C18H23F3N4O2.ClH/c1-24-7-6-23-17(24)14-10-22-5-8-25(14)11-13-3-4-15(16(9-13)26-2)27-12-18(19,20)21;/h3-4,6-7,9,14,22H,5,8,10-12H2,1-2H3;1H
InChIKeyCCYRYJOTQWZFSN-UHFFFAOYSA-N
XLogP2.94
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120768167
1-[(4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120869959
1-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120911740
1-[(5-chloro-2-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120870133
1-[(3-methoxythiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120912331
1-[(3-ethylsulfanylphenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120911795
3-fluoro-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]phenol;hydrochloride
CID 120912083
2-(1-methylimidazol-2-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]piperazine;hydrochloride
CID 120911839
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120912365
2-(1-methylimidazol-2-yl)-1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazine
CID 120871475
2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine
CID 120870371
1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120911725

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The IUPAC name of 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (CID 120912269) is 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.
What is the SMILES notation for 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The canonical SMILES for 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is COc1cc(CN2CCNCC2c2nccn2C)ccc1OCC(F)(F)F.Cl.
What is the InChIKey of 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The InChIKey is CCYRYJOTQWZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2.ClH/c1-24-7-6-23-17(24)14-10-22-5-8-25(14)11-13-3-4-15(16(9-13)26-2)27-12-18(19,20)21;/h3-4,6-7,9,14,22H,5,8,10-12H2,1-2H3;1H.
What are the key properties of 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride has a molecular weight of 420.86 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is sourced from PubChem (CID 120912269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).