5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid

C28H28F3N3O6 — CID 164915105

About 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915105) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915105
• Molecular Formula: C28H28F3N3O6
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.19
• IUPAC Name: 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: COc1cc(CNCCCCOCCOc2nc3cc(C(=O)O)ccc3c3cnccc23)ccc1OC(F)(F)F
• InChI: InChI=1S/C28H28F3N3O6/c1-37-25-14-18(4-7-24(25)40-28(29,30)31)16-32-9-2-3-11-38-12-13-39-26-21-8-10-33-17-22(21)20-6-5-19(27(35)36)15-23(20)34-26/h4-8,10,14-15,17,32H,2-3,9,11-13,16H2,1H3,(H,35,36)
• InChIKey: MXKUOZKGRRIYDM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 112.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915105) is 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

What is the SMILES notation for 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The canonical SMILES for 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is COc1cc(CNCCCCOCCOc2nc3cc(C(=O)O)ccc3c3cnccc23)ccc1OC(F)(F)F.

What is the InChIKey of 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The InChIKey is MXKUOZKGRRIYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O6/c1-37-25-14-18(4-7-24(25)40-28(29,30)31)16-32-9-2-3-11-38-12-13-39-26-21-8-10-33-17-22(21)20-6-5-19(27(35)36)15-23(20)34-26/h4-8,10,14-15,17,32H,2-3,9,11-13,16H2,1H3,(H,35,36).

What are the key properties of 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 559.54 g/mol, XLogP of 5.35, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).