1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride

C19H23ClF3N3O2 — CID 120768167

IUPAC1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCOc1cc(CN2CCNCC2c2cccnc2)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C19H22F3N3O2.ClH/c1-26-18-9-14(4-5-17(18)27-13-19(20,21)22)12-25-8-7-24-11-16(25)15-3-2-6-23-10-15;/h2-6,9-10,16,24H,7-8,11-13H2,1H3;1H
InChIKeyPKEUSNOSSWWLKJ-UHFFFAOYSA-N
MW417.86 g/mol
LogP3.60
Rot. Bonds6

About 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride

1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride (PubChem CID 120768167) has the molecular formula C19H23ClF3N3O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
PubChem CID120768167
Molecular FormulaC19H23ClF3N3O2
Molecular Weight417.86 g/mol
Exact Mass417.14
IUPAC Name1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCOc1cc(CN2CCNCC2c2cccnc2)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C19H22F3N3O2.ClH/c1-26-18-9-14(4-5-17(18)27-13-19(20,21)22)12-25-8-7-24-11-16(25)15-3-2-6-23-10-15;/h2-6,9-10,16,24H,7-8,11-13H2,1H3;1H
InChIKeyPKEUSNOSSWWLKJ-UHFFFAOYSA-N
XLogP3.60
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120768105
1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767798
1-[(4-methoxy-3-methylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767890
1-[[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120768336
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754750
1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120767888
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120912269
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754788
1-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768294
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120768312

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The IUPAC name of 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride (CID 120768167) is 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride.
What is the SMILES notation for 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The canonical SMILES for 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride is COc1cc(CN2CCNCC2c2cccnc2)ccc1OCC(F)(F)F.Cl.
What is the InChIKey of 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The InChIKey is PKEUSNOSSWWLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2.ClH/c1-26-18-9-14(4-5-17(18)27-13-19(20,21)22)12-25-8-7-24-11-16(25)15-3-2-6-23-10-15;/h2-6,9-10,16,24H,7-8,11-13H2,1H3;1H.
What are the key properties of 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride has a molecular weight of 417.86 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride is sourced from PubChem (CID 120768167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).