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

C28H29F3N4O4 — CID 164915032

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

5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915032) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915032
• Molecular Formula: C28H29F3N4O4
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.21
• IUPAC Name: 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(CO)cc(C(F)(F)F)c1)c1ccncc12
• InChI: InChI=1S/C28H29F3N4O4/c29-28(30,31)21-12-18(11-19(13-21)17-36)15-32-6-1-2-9-39-10-8-34-26-23-5-7-33-16-24(23)22-4-3-20(27(37)38)14-25(22)35-26/h3-5,7,11-14,16,32,36H,1-2,6,8-10,15,17H2,(H,34,35)(H,37,38)
• InChIKey: GHOJVOKLPQVRCC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 116.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
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]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915032) is 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(CO)cc(C(F)(F)F)c1)c1ccncc12.

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

The InChIKey is GHOJVOKLPQVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c29-28(30,31)21-12-18(11-19(13-21)17-36)15-32-6-1-2-9-39-10-8-34-26-23-5-7-33-16-24(23)22-4-3-20(27(37)38)14-25(22)35-26/h3-5,7,11-14,16,32,36H,1-2,6,8-10,15,17H2,(H,34,35)(H,37,38).

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

5-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 542.56 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 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]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).