N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide

C26H25ClFN3O2 — CID 16891754

About N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide (PubChem CID 16891754) has the molecular formula C26H25ClFN3O2 and a molecular weight of 465.96 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide
• PubChem CID: 16891754
• Molecular Formula: C26H25ClFN3O2
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.16
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide
• SMILES: O=C(NCCCc1ccc(N2CCc3ccccc3C2)cc1)C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H25ClFN3O2/c27-23-16-21(9-12-24(23)28)30-26(33)25(32)29-14-3-4-18-7-10-22(11-8-18)31-15-13-19-5-1-2-6-20(19)17-31/h1-2,5-12,16H,3-4,13-15,17H2,(H,29,32)(H,30,33)
• InChIKey: VDUKJMOIPOPAFY-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide (CID 16891754) is N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide.

What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide?

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide is O=C(NCCCc1ccc(N2CCc3ccccc3C2)cc1)C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide?

The InChIKey is VDUKJMOIPOPAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O2/c27-23-16-21(9-12-24(23)28)30-26(33)25(32)29-14-3-4-18-7-10-22(11-8-18)31-15-13-19-5-1-2-6-20(19)17-31/h1-2,5-12,16H,3-4,13-15,17H2,(H,29,32)(H,30,33).

What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide?

N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide has a molecular weight of 465.96 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]oxamide is sourced from PubChem (CID 16891754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).