[4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate

C28H26F3N5O4 — CID 88959334

About [4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate

[4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate (PubChem CID 88959334) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is [4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
• PubChem CID: 88959334
• Molecular Formula: C28H26F3N5O4
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.19
• IUPAC Name: [4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
• SMILES: CC(=O)NCCNC(=O)c1nccc2nc(-c3ccc(C[NH3+])cc3)c(-c3ccccc3)cc12.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C26H25N5O2.C2HF3O2/c1-17(32)28-13-14-30-26(33)25-22-15-21(19-5-3-2-4-6-19)24(31-23(22)11-12-29-25)20-9-7-18(16-27)8-10-20;3-2(4,5)1(6)7/h2-12,15H,13-14,16,27H2,1H3,(H,28,32)(H,30,33);(H,6,7)
• InChIKey: GFPRKDKMTQEAAL-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 151.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate (CID 88959334) is [4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate.

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

The canonical SMILES for [4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate is CC(=O)NCCNC(=O)c1nccc2nc(-c3ccc(C[NH3+])cc3)c(-c3ccccc3)cc12.O=C([O-])C(F)(F)F.

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

The InChIKey is GFPRKDKMTQEAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.C2HF3O2/c1-17(32)28-13-14-30-26(33)25-22-15-21(19-5-3-2-4-6-19)24(31-23(22)11-12-29-25)20-9-7-18(16-27)8-10-20;3-2(4,5)1(6)7/h2-12,15H,13-14,16,27H2,1H3,(H,28,32)(H,30,33);(H,6,7).

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

[4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate has a molecular weight of 553.54 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 88959334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).