5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide

C31H31F3N6O4 — CID 164914965

About 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164914965) has the molecular formula C31H31F3N6O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164914965
• Molecular Formula: C31H31F3N6O4
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.24
• IUPAC Name: 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Cn3ccnc3)cc(OC(F)(F)F)c1)c1ccncc12
• InChI: InChI=1S/C31H31F3N6O4/c32-31(33,34)44-24-14-21(13-22(15-24)19-40-9-8-38-20-40)17-36-6-1-2-10-42-11-12-43-30-26-5-7-37-18-27(26)25-4-3-23(29(35)41)16-28(25)39-30/h3-5,7-9,13-16,18,20,36H,1-2,6,10-12,17,19H2,(H2,35,41)
• InChIKey: XGSKLLNENBYNCQ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164914965) is 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(Cn3ccnc3)cc(OC(F)(F)F)c1)c1ccncc12.

What is the InChIKey of 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is XGSKLLNENBYNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O4/c32-31(33,34)44-24-14-21(13-22(15-24)19-40-9-8-38-20-40)17-36-6-1-2-10-42-11-12-43-30-26-5-7-37-18-27(26)25-4-3-23(29(35)41)16-28(25)39-30/h3-5,7-9,13-16,18,20,36H,1-2,6,10-12,17,19H2,(H2,35,41).

What are the key properties of 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?

5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 608.62 g/mol, XLogP of 4.99, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164914965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).