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

C23H26ClF3N2O4 — CID 70192989

IUPAC2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
SMILESCOc1cc(OC(C)C)c(C(=O)C(F)(F)F)cc1C(=O)Nc1cccc2c1CCN(C)C2.Cl
InChIInChI=1S/C23H25F3N2O4.ClH/c1-13(2)32-20-11-19(31-4)17(10-16(20)21(29)23(24,25)26)22(30)27-18-7-5-6-14-12-28(3)9-8-15(14)18;/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,27,30);1H
InChIKeyHSXGNRGCIMKKON-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.89
Rot. Bonds6

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

2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride (PubChem CID 70192989) has the molecular formula C23H26ClF3N2O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is 2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
PubChem CID70192989
Molecular FormulaC23H26ClF3N2O4
Molecular Weight486.92 g/mol
Exact Mass486.15
IUPAC Name2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
SMILESCOc1cc(OC(C)C)c(C(=O)C(F)(F)F)cc1C(=O)Nc1cccc2c1CCN(C)C2.Cl
InChIInChI=1S/C23H25F3N2O4.ClH/c1-13(2)32-20-11-19(31-4)17(10-16(20)21(29)23(24,25)26)22(30)27-18-7-5-6-14-12-28(3)9-8-15(14)18;/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,27,30);1H
InChIKeyHSXGNRGCIMKKON-UHFFFAOYSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
CID 70192695
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-ylbenzamide
CID 18687358
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687473
5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-yloxybenzamide;5-(2,2-dimethylpropanoyl)-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 158875405
4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687422
4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687370
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-phenylbenzamide
CID 18687411
4-benzoyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687391
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-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-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 54459960

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride?
The IUPAC name of 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) is 2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride.
What is the SMILES notation for 2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride?
The canonical SMILES for 2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride is COc1cc(OC(C)C)c(C(=O)C(F)(F)F)cc1C(=O)Nc1cccc2c1CCN(C)C2.Cl.
What is the InChIKey of 2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride?
The InChIKey is HSXGNRGCIMKKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4.ClH/c1-13(2)32-20-11-19(31-4)17(10-16(20)21(29)23(24,25)26)22(30)27-18-7-5-6-14-12-28(3)9-8-15(14)18;/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,27,30);1H.
What are the key properties of 2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride?
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride has a molecular weight of 486.92 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride is sourced from PubChem (CID 70192989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).