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

C29H27F3N4O5 — CID 164915188

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

5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915188) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915188
• Molecular Formula: C29H27F3N4O5
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.19
• IUPAC Name: 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: N#CCc1cc(CNCCCCOCCOc2nc3cc(C(=O)O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C29H27F3N4O5/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-34-8-1-2-10-39-11-12-40-27-24-6-9-35-18-25(24)23-4-3-21(28(37)38)16-26(23)36-27/h3-4,6,9,13-16,18,34H,1-2,5,8,10-12,17H2,(H,37,38)
• InChIKey: DITIJPXRAGWNLI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 126.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	5.41
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-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915188) is 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is N#CCc1cc(CNCCCCOCCOc2nc3cc(C(=O)O)ccc3c3cnccc23)cc(OC(F)(F)F)c1.

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

The InChIKey is DITIJPXRAGWNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O5/c30-29(31,32)41-22-14-19(5-7-33)13-20(15-22)17-34-8-1-2-10-39-11-12-40-27-24-6-9-35-18-25(24)23-4-3-21(28(37)38)16-26(23)36-27/h3-4,6,9,13-16,18,34H,1-2,5,8,10-12,17H2,(H,37,38).

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

5-[2-[4-[[3-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 568.55 g/mol, XLogP of 5.41, 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-(cyanomethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).