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

C25H28Cl2F3N3O2 — CID 158141008

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

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158141008) has the molecular formula C25H28Cl2F3N3O2 and a molecular weight of 530.42 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylpiperidine-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-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158141008
• Molecular Formula: C25H28Cl2F3N3O2
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.15
• IUPAC Name: N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CN1CCC(C(=O)Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C23H27Cl2N3O.C2HF3O/c1-27-9-7-16(8-10-27)23(29)26-18-5-3-15(4-6-18)20-13-28(2)14-21-19(20)11-17(24)12-22(21)25;3-2(4,5)1-6/h3-6,11-12,16,20H,7-10,13-14H2,1-2H3,(H,26,29);1H
• InChIKey: FTYAVDSVVPVXSI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	5.60
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-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylpiperidine-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-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde (CID 158141008) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylpiperidine-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-methylpiperidine-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-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde is CN1CCC(C(=O)Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)CC1.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-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is FTYAVDSVVPVXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O.C2HF3O/c1-27-9-7-16(8-10-27)23(29)26-18-5-3-15(4-6-18)20-13-28(2)14-21-19(20)11-17(24)12-22(21)25;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-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde?

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 530.42 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158141008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).