4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride

C17H22ClF3N4O — CID 154911988

IUPAC4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
SMILESCOc1ccccc1Cc1nc(C2CCNCC2)n(CC(F)(F)F)n1.Cl
InChIInChI=1S/C17H21F3N4O.ClH/c1-25-14-5-3-2-4-13(14)10-15-22-16(12-6-8-21-9-7-12)24(23-15)11-17(18,19)20;/h2-5,12,21H,6-11H2,1H3;1H
InChIKeyXVRLMJGFEWIQFN-UHFFFAOYSA-N
MW390.84 g/mol
LogP3.33
Rot. Bonds5

About 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride

4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride (PubChem CID 154911988) has the molecular formula C17H22ClF3N4O and a molecular weight of 390.84 g/mol. Its IUPAC name is 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
PubChem CID154911988
Molecular FormulaC17H22ClF3N4O
Molecular Weight390.84 g/mol
Exact Mass390.14
IUPAC Name4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
SMILESCOc1ccccc1Cc1nc(C2CCNCC2)n(CC(F)(F)F)n1.Cl
InChIInChI=1S/C17H21F3N4O.ClH/c1-25-14-5-3-2-4-13(14)10-15-22-16(12-6-8-21-9-7-12)24(23-15)11-17(18,19)20;/h2-5,12,21H,6-11H2,1H3;1H
InChIKeyXVRLMJGFEWIQFN-UHFFFAOYSA-N
XLogP3.33
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride with MolForge

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Related Compounds

3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131933655
3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 97444797
(1R,2R,5S)-2-amino-5-[2-[(4-fluorophenyl)methyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol;hydrochloride
CID 155938593
(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155938744
2-[(2-methoxyphenyl)methyl]-5-piperidin-4-ylpyrazine
CID 95825462
(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155509079
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154887418
2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
CID 164692775
4-(2-methoxyphenyl)piperidine
CID 544738
1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone
CID 138381834
2-[(2-methoxyphenyl)methyl]-6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 82567587

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The IUPAC name of 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride (CID 154911988) is 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride.
What is the SMILES notation for 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The canonical SMILES for 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride is COc1ccccc1Cc1nc(C2CCNCC2)n(CC(F)(F)F)n1.Cl.
What is the InChIKey of 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The InChIKey is XVRLMJGFEWIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O.ClH/c1-25-14-5-3-2-4-13(14)10-15-22-16(12-6-8-21-9-7-12)24(23-15)11-17(18,19)20;/h2-5,12,21H,6-11H2,1H3;1H.
What are the key properties of 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride?
4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride has a molecular weight of 390.84 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride is sourced from PubChem (CID 154911988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).