4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride

C20H20ClF5N2O2 — CID 22597764

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

4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride (PubChem CID 22597764) has the molecular formula C20H20ClF5N2O2 and a molecular weight of 450.84 g/mol. Its IUPAC name is 4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride
• PubChem CID: 22597764
• Molecular Formula: C20H20ClF5N2O2
• Molecular Weight: 450.84 g/mol
• Exact Mass: 450.11
• IUPAC Name: 4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride
• SMILES: COc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)cc1C(F)(F)C(F)(F)F.Cl
• InChI: InChI=1S/C20H19F5N2O2.ClH/c1-27-8-7-12-3-5-15(9-14(12)11-27)26-18(28)13-4-6-17(29-2)16(10-13)19(21,22)20(23,24)25;/h3-6,9-10H,7-8,11H2,1-2H3,(H,26,28);1H
• InChIKey: JXHNDDUHESZSSC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.84
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride (CID 22597764) is 4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride.

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

The canonical SMILES for 4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride is COc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)cc1C(F)(F)C(F)(F)F.Cl.

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

The InChIKey is JXHNDDUHESZSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O2.ClH/c1-27-8-7-12-3-5-15(9-14(12)11-27)26-18(28)13-4-6-17(29-2)16(10-13)19(21,22)20(23,24)25;/h3-6,9-10H,7-8,11H2,1-2H3,(H,26,28);1H.

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

4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride has a molecular weight of 450.84 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride is sourced from PubChem (CID 22597764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).