N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

C26H32F4N2O3S — CID 66869222

About N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (PubChem CID 66869222) has the molecular formula C26H32F4N2O3S and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
• PubChem CID: 66869222
• Molecular Formula: C26H32F4N2O3S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.21
• IUPAC Name: N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(F)cc3)CCC1)N(CC(F)(F)F)CC2
• InChI: InChI=1S/C26H32F4N2O3S/c1-2-16-36(33,34)31-13-15-35-22-9-4-19-10-14-32(18-26(28,29)30)24(23(19)17-22)25(11-3-12-25)20-5-7-21(27)8-6-20/h4-9,17,24,31H,2-3,10-16,18H2,1H3
• InChIKey: NCQQLRKIANSOJG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?

The IUPAC name of N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (CID 66869222) is N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?

The canonical SMILES for N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(F)cc3)CCC1)N(CC(F)(F)F)CC2.

What is the InChIKey of N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?

The InChIKey is NCQQLRKIANSOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N2O3S/c1-2-16-36(33,34)31-13-15-35-22-9-4-19-10-14-32(18-26(28,29)30)24(23(19)17-22)25(11-3-12-25)20-5-7-21(27)8-6-20/h4-9,17,24,31H,2-3,10-16,18H2,1H3.

What are the key properties of N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?

N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide has a molecular weight of 528.61 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[1-(4-fluorophenyl)cyclobutyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 66869222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).