3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride

C41H46BrCl2F5N4O4 — CID 159031835

About 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride

3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride (PubChem CID 159031835) has the molecular formula C41H46BrCl2F5N4O4 and a molecular weight of 904.64 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride
• PubChem CID: 159031835
• Molecular Formula: C41H46BrCl2F5N4O4
• Molecular Weight: 904.64 g/mol
• Exact Mass: 902.20
• IUPAC Name: 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride
• SMILES: CCCN1CCc2ccc(NC(=O)c3ccc(OCC)c(Br)c3)cc2C1.COc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)cc1C(F)(F)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C21H25BrN2O2.C20H19F5N2O2.2ClH/c1-3-10-24-11-9-15-5-7-18(12-17(15)14-24)23-21(25)16-6-8-20(26-4-2)19(22)13-16;1-27-8-7-12-3-5-15(9-14(12)11-27)26-18(28)13-4-6-17(29-2)16(10-13)19(21,22)20(23,24)25;;/h5-8,12-13H,3-4,9-11,14H2,1-2H3,(H,23,25);3-6,9-10H,7-8,11H2,1-2H3,(H,26,28);2*1H
• InChIKey: RJRLCVYUINNFEK-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.64
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride?

The IUPAC name of 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride (CID 159031835) is 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride.

What is the SMILES notation for 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride?

The canonical SMILES for 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride is CCCN1CCc2ccc(NC(=O)c3ccc(OCC)c(Br)c3)cc2C1.COc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)cc1C(F)(F)C(F)(F)F.Cl.Cl.

What is the InChIKey of 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride?

The InChIKey is RJRLCVYUINNFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2.C20H19F5N2O2.2ClH/c1-3-10-24-11-9-15-5-7-18(12-17(15)14-24)23-21(25)16-6-8-20(26-4-2)19(22)13-16;1-27-8-7-12-3-5-15(9-14(12)11-27)26-18(28)13-4-6-17(29-2)16(10-13)19(21,22)20(23,24)25;;/h5-8,12-13H,3-4,9-11,14H2,1-2H3,(H,23,25);3-6,9-10H,7-8,11H2,1-2H3,(H,26,28);2*1H.

What are the key properties of 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride?

3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride has a molecular weight of 904.64 g/mol, XLogP of 10.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride is sourced from PubChem (CID 159031835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).