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

C24H20Cl2F3N3O2 — CID 158942218

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

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158942218) has the molecular formula C24H20Cl2F3N3O2 and a molecular weight of 510.34 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158942218
• Molecular Formula: C24H20Cl2F3N3O2
• Molecular Weight: 510.34 g/mol
• Exact Mass: 509.09
• IUPAC Name: N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)c3ccncc3)c2)C1.O=CC(F)(F)F
• InChI: InChI=1S/C22H19Cl2N3O.C2HF3O/c1-27-12-19(18-10-16(23)11-21(24)20(18)13-27)15-3-2-4-17(9-15)26-22(28)14-5-7-25-8-6-14;3-2(4,5)1-6/h2-11,19H,12-13H2,1H3,(H,26,28);1H
• InChIKey: JKJVCRYGDSXCPQ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.34
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde (CID 158942218) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)c3ccncc3)c2)C1.O=CC(F)(F)F.

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

The InChIKey is JKJVCRYGDSXCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O.C2HF3O/c1-27-12-19(18-10-16(23)11-21(24)20(18)13-27)15-3-2-4-17(9-15)26-22(28)14-5-7-25-8-6-14;3-2(4,5)1-6/h2-11,19H,12-13H2,1H3,(H,26,28);1H.

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

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 510.34 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158942218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).