2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride

C23H26ClF3N2O4 — CID 70192695

IUPAC2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
SMILESCCOc1cc(OCC)c(C(=O)C(F)(F)F)cc1C(=O)Nc1cccc2c1CCN(C)C2.Cl
InChIInChI=1S/C23H25F3N2O4.ClH/c1-4-31-19-12-20(32-5-2)17(11-16(19)21(29)23(24,25)26)22(30)27-18-8-6-7-14-13-28(3)10-9-15(14)18;/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,27,30);1H
InChIKeySRERILVPWHMJSD-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.89
Rot. Bonds7

About 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride

2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride (PubChem CID 70192695) has the molecular formula C23H26ClF3N2O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
PubChem CID70192695
Molecular FormulaC23H26ClF3N2O4
Molecular Weight486.92 g/mol
Exact Mass486.15
IUPAC Name2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
SMILESCCOc1cc(OCC)c(C(=O)C(F)(F)F)cc1C(=O)Nc1cccc2c1CCN(C)C2.Cl
InChIInChI=1S/C23H25F3N2O4.ClH/c1-4-31-19-12-20(32-5-2)17(11-16(19)21(29)23(24,25)26)22(30)27-18-8-6-7-14-13-28(3)10-9-15(14)18;/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,27,30);1H
InChIKeySRERILVPWHMJSD-UHFFFAOYSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
CID 70192989
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687473
4-ethyl-6-methoxy-3-N,3-N-dimethyl-1-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzene-1,3-dicarboxamide
CID 54498844
4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687422
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048
4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687370
4-benzoyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687391
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-phenylbenzamide
CID 18687411
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-ylbenzamide
CID 18687358
2-ethoxy-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
CID 16545688
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
CID 160843612
1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 47831252

Frequently Asked Questions

What is the IUPAC name of 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride?
The IUPAC name of 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride (CID 70192695) is 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride.
What is the SMILES notation for 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride?
The canonical SMILES for 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride is CCOc1cc(OCC)c(C(=O)C(F)(F)F)cc1C(=O)Nc1cccc2c1CCN(C)C2.Cl.
What is the InChIKey of 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride?
The InChIKey is SRERILVPWHMJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4.ClH/c1-4-31-19-12-20(32-5-2)17(11-16(19)21(29)23(24,25)26)22(30)27-18-8-6-7-14-13-28(3)10-9-15(14)18;/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,27,30);1H.
What are the key properties of 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride?
2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride has a molecular weight of 486.92 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride is sourced from PubChem (CID 70192695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).