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

C23H20Cl2F3N3O2 — CID 160793181

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

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 160793181) has the molecular formula C23H20Cl2F3N3O2 and a molecular weight of 498.33 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160793181
• Molecular Formula: C23H20Cl2F3N3O2
• Molecular Weight: 498.33 g/mol
• Exact Mass: 497.09
• IUPAC Name: N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)c3ccc[nH]3)c2)C1.O=CC(F)(F)F
• InChI: InChI=1S/C21H19Cl2N3O.C2HF3O/c1-26-11-17(16-9-14(22)10-19(23)18(16)12-26)13-4-2-5-15(8-13)25-21(27)20-6-3-7-24-20;3-2(4,5)1-6/h2-10,17,24H,11-12H2,1H3,(H,25,27);1H
• InChIKey: SCCBIOAHZRFBCD-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.33
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 160793181) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-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]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)c3ccc[nH]3)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]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is SCCBIOAHZRFBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O.C2HF3O/c1-26-11-17(16-9-14(22)10-19(23)18(16)12-26)13-4-2-5-15(8-13)25-21(27)20-6-3-7-24-20;3-2(4,5)1-6/h2-10,17,24H,11-12H2,1H3,(H,25,27);1H.

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

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 498.33 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160793181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).