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

C28H28F3N3O5 — CID 164915138

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

5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915138) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915138
• Molecular Formula: C28H28F3N3O5
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.20
• IUPAC Name: 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(CO)cc(C(F)(F)F)c1)c1ccncc12
• InChI: InChI=1S/C28H28F3N3O5/c29-28(30,31)21-12-18(11-19(13-21)17-35)15-32-6-1-2-8-38-9-10-39-26-23-5-7-33-16-24(23)22-4-3-20(27(36)37)14-25(22)34-26/h3-5,7,11-14,16,32,35H,1-2,6,8-10,15,17H2,(H,36,37)
• InChIKey: JPMMONIVZGUBLU-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 113.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915138) is 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(CO)cc(C(F)(F)F)c1)c1ccncc12.

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

The InChIKey is JPMMONIVZGUBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c29-28(30,31)21-12-18(11-19(13-21)17-35)15-32-6-1-2-8-38-9-10-39-26-23-5-7-33-16-24(23)22-4-3-20(27(36)37)14-25(22)34-26/h3-5,7,11-14,16,32,35H,1-2,6,8-10,15,17H2,(H,36,37).

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

5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 543.54 g/mol, XLogP of 4.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).