N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde

C25H28Cl2F3N3O4S — CID 157213259

About N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 157213259) has the molecular formula C25H28Cl2F3N3O4S and a molecular weight of 594.48 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157213259
• Molecular Formula: C25H28Cl2F3N3O4S
• Molecular Weight: 594.48 g/mol
• Exact Mass: 593.11
• IUPAC Name: N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1.O=CC(F)(F)F
• InChI: InChI=1S/C23H27Cl2N3O3S.C2HF3O/c1-27-13-20(19-11-17(24)12-22(25)21(19)14-27)15-3-5-18(6-4-15)26-23(29)16-7-9-28(10-8-16)32(2,30)31;3-2(4,5)1-6/h3-6,11-12,16,20H,7-10,13-14H2,1-2H3,(H,26,29);1H
• InChIKey: ASDAGFZLKVAHOX-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.48
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde (CID 157213259) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1.O=CC(F)(F)F.

What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is ASDAGFZLKVAHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S.C2HF3O/c1-27-13-20(19-11-17(24)12-22(25)21(19)14-27)15-3-5-18(6-4-15)26-23(29)16-7-9-28(10-8-16)32(2,30)31;3-2(4,5)1-6/h3-6,11-12,16,20H,7-10,13-14H2,1-2H3,(H,26,29);1H.

What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 594.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157213259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).