N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H22F3N3O4 — CID 59995912

About N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59995912) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 59995912
• Molecular Formula: C26H22F3N3O4
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.16
• IUPAC Name: N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: [C-]#[N+]c1cccc(NC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C26H22F3N3O4/c1-30-18-7-5-8-19(14-18)31-25(33)32-11-10-16-12-21(34-2)15-22(35-3)23(16)24(32)17-6-4-9-20(13-17)36-26(27,28)29/h4-9,12-15,24H,10-11H2,2-3H3,(H,31,33)
• InChIKey: LSFTZXCYMZBOFE-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 64.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59995912) is N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is [C-]#[N+]c1cccc(NC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cccc(OC(F)(F)F)c2)c1.

What is the InChIKey of N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is LSFTZXCYMZBOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-30-18-7-5-8-19(14-18)31-25(33)32-11-10-16-12-21(34-2)15-22(35-3)23(16)24(32)17-6-4-9-20(13-17)36-26(27,28)29/h4-9,12-15,24H,10-11H2,2-3H3,(H,31,33).

What are the key properties of N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59995912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).