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

C27H25ClF3N3O5 — CID 164915148

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

5-[2-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915148) has the molecular formula C27H25ClF3N3O5 and a molecular weight of 563.96 g/mol. Its IUPAC name is 5-[2-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915148
• Molecular Formula: C27H25ClF3N3O5
• Molecular Weight: 563.96 g/mol
• Exact Mass: 563.14
• IUPAC Name: 5-[2-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1ccc(Cl)c(OC(F)(F)F)c1)c1ccncc12
• InChI: InChI=1S/C27H25ClF3N3O5/c28-22-6-3-17(13-24(22)39-27(29,30)31)15-32-8-1-2-10-37-11-12-38-25-20-7-9-33-16-21(20)19-5-4-18(26(35)36)14-23(19)34-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,35,36)
• InChIKey: ZETRLMBMIJORIT-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.96
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
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-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915148) is 5-[2-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1ccc(Cl)c(OC(F)(F)F)c1)c1ccncc12.

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

The InChIKey is ZETRLMBMIJORIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O5/c28-22-6-3-17(13-24(22)39-27(29,30)31)15-32-8-1-2-10-37-11-12-38-25-20-7-9-33-16-21(20)19-5-4-18(26(35)36)14-23(19)34-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,35,36).

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

5-[2-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 563.96 g/mol, XLogP of 6.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).