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

C28H28F3N5O5 — CID 164914983

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

5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164914983) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164914983
• Molecular Formula: C28H28F3N5O5
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.20
• IUPAC Name: 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C28H28F3N5O5/c29-28(30,31)41-20-12-17(11-19(13-20)26(33)38)15-34-6-1-2-8-39-9-10-40-27-22-5-7-35-16-23(22)21-4-3-18(25(32)37)14-24(21)36-27/h3-5,7,11-14,16,34H,1-2,6,8-10,15H2,(H2,32,37)(H2,33,38)
• InChIKey: NETTZHRDGQCXRM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 151.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
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-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164914983) is 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1.

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

The InChIKey is NETTZHRDGQCXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O5/c29-28(30,31)41-20-12-17(11-19(13-20)26(33)38)15-34-6-1-2-8-39-9-10-40-27-22-5-7-35-16-23(22)21-4-3-18(25(32)37)14-24(21)36-27/h3-5,7,11-14,16,34H,1-2,6,8-10,15H2,(H2,32,37)(H2,33,38).

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

5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 3.84, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164914983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).