N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride

C21H23ClFN5O — CID 120883113

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride
SMILESCc1ccc(-n2nnc(CC(=O)Nc3ccc4c(c3F)CCNC4)c2C)cc1.Cl
InChIInChI=1S/C21H22FN5O.ClH/c1-13-3-6-16(7-4-13)27-14(2)19(25-26-27)11-20(28)24-18-8-5-15-12-23-10-9-17(15)21(18)22;/h3-8,23H,9-12H2,1-2H3,(H,24,28);1H
InChIKeyOUESGENHJUDYBO-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.27
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride (PubChem CID 120883113) has the molecular formula C21H23ClFN5O and a molecular weight of 415.90 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride
PubChem CID120883113
Molecular FormulaC21H23ClFN5O
Molecular Weight415.90 g/mol
Exact Mass415.16
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride
SMILESCc1ccc(-n2nnc(CC(=O)Nc3ccc4c(c3F)CCNC4)c2C)cc1.Cl
InChIInChI=1S/C21H22FN5O.ClH/c1-13-3-6-16(7-4-13)27-14(2)19(25-26-27)11-20(28)24-18-8-5-15-12-23-10-9-17(15)21(18)22;/h3-8,23H,9-12H2,1-2H3,(H,24,28);1H
InChIKeyOUESGENHJUDYBO-UHFFFAOYSA-N
XLogP3.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120881289
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride
CID 120882759
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120882325
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
2-(4-ethylpiperazin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120883660
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxyacetamide;hydrochloride
CID 120881617
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 120881649
2-(3,5-diethyl-1,2-oxazol-4-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120883036
2-(2,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120881318
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 120881530
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 120883127
N-[2-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide;hydrochloride
CID 120883993

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride (CID 120883113) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride is Cc1ccc(-n2nnc(CC(=O)Nc3ccc4c(c3F)CCNC4)c2C)cc1.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride?
The InChIKey is OUESGENHJUDYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O.ClH/c1-13-3-6-16(7-4-13)27-14(2)19(25-26-27)11-20(28)24-18-8-5-15-12-23-10-9-17(15)21(18)22;/h3-8,23H,9-12H2,1-2H3,(H,24,28);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride is sourced from PubChem (CID 120883113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).