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

C28H27F3N6O3 — CID 164915159

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

5-[2-[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915159) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 5-[2-[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915159
• Molecular Formula: C28H27F3N6O3
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.21
• IUPAC Name: 5-[2-[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: N#Cc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N6O3/c29-28(30,31)40-21-12-18(15-32)11-19(13-21)16-34-6-1-2-9-39-10-8-36-27-23-5-7-35-17-24(23)22-4-3-20(26(33)38)14-25(22)37-27/h3-5,7,11-14,17,34H,1-2,6,8-10,16H2,(H2,33,38)(H,36,37)
• InChIKey: LUKCVJMSEKMIBS-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 135.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	4.65
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-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915159) is 5-[2-[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is N#Cc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1.

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

The InChIKey is LUKCVJMSEKMIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c29-28(30,31)40-21-12-18(15-32)11-19(13-21)16-34-6-1-2-9-39-10-8-36-27-23-5-7-35-17-24(23)22-4-3-20(26(33)38)14-25(22)37-27/h3-5,7,11-14,17,34H,1-2,6,8-10,16H2,(H2,33,38)(H,36,37).

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

5-[2-[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 4.65, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).