[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C26H21ClF3N3O — CID 91155529

About [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 91155529) has the molecular formula C26H21ClF3N3O and a molecular weight of 483.92 g/mol. Its IUPAC name is [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 91155529
• Molecular Formula: C26H21ClF3N3O
• Molecular Weight: 483.92 g/mol
• Exact Mass: 483.13
• IUPAC Name: [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)N2CCc3ccccc3C2)cc1)C(F)(F)F
• InChI: InChI=1S/C26H21ClF3N3O/c27-21-7-3-4-8-22(21)32-23(15-24(31)26(28,29)30)18-9-11-19(12-10-18)25(34)33-14-13-17-5-1-2-6-20(17)16-33/h1-12,31H,13-16H2/b31-24-,32-23+
• InChIKey: SOSDVVGMIDPNOZ-OMMYKVKHSA-N
• XLogP: 6.63
• TPSA: 56.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.92
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 91155529) is [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)N2CCc3ccccc3C2)cc1)C(F)(F)F.

What is the InChIKey of [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is SOSDVVGMIDPNOZ-OMMYKVKHSA-N. The full InChI is InChI=1S/C26H21ClF3N3O/c27-21-7-3-4-8-22(21)32-23(15-24(31)26(28,29)30)18-9-11-19(12-10-18)25(34)33-14-13-17-5-1-2-6-20(17)16-33/h1-12,31H,13-16H2/b31-24-,32-23+.

What are the key properties of [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 483.92 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 91155529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).