[4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate

C29H21F3N4O5 — CID 87232465

About [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate

[4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate (PubChem CID 87232465) has the molecular formula C29H21F3N4O5 and a molecular weight of 562.50 g/mol. Its IUPAC name is [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
• PubChem CID: 87232465
• Molecular Formula: C29H21F3N4O5
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.15
• IUPAC Name: [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3c(-c4ccc([N+](=O)[O-])cc4)c[nH]c(=O)c3cc2-c2ccccc2)cc1
• InChI: InChI=1S/C27H20N4O3.C2HF3O2/c28-15-17-6-8-20(9-7-17)25-22(18-4-2-1-3-5-18)14-23-26(30-25)24(16-29-27(23)32)19-10-12-21(13-11-19)31(33)34;3-2(4,5)1(6)7/h1-14,16H,15,28H2,(H,29,32);(H,6,7)
• InChIKey: NKFVFBGKPHAPJY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 156.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate (CID 87232465) is [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3c(-c4ccc([N+](=O)[O-])cc4)c[nH]c(=O)c3cc2-c2ccccc2)cc1.

What is the InChIKey of [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?

The InChIKey is NKFVFBGKPHAPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3.C2HF3O2/c28-15-17-6-8-20(9-7-17)25-22(18-4-2-1-3-5-18)14-23-26(30-25)24(16-29-27(23)32)19-10-12-21(13-11-19)31(33)34;3-2(4,5)1(6)7/h1-14,16H,15,28H2,(H,29,32);(H,6,7).

What are the key properties of [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?

[4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate has a molecular weight of 562.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87232465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).