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

C29H31F3N4O6 — CID 164915087

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

5-[2-[4-[[3-(2-hydroxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915087) has the molecular formula C29H31F3N4O6 and a molecular weight of 588.58 g/mol. Its IUPAC name is 5-[2-[4-[[3-(2-hydroxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(2-hydroxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915087
• Molecular Formula: C29H31F3N4O6
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.22
• IUPAC Name: 5-[2-[4-[[3-(2-hydroxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(OCCO)cc(OC(F)(F)F)c1)c1ccncc12
• InChI: InChI=1S/C29H31F3N4O6/c30-29(31,32)42-22-14-19(13-21(16-22)40-10-8-37)17-34-6-1-2-9-39-11-12-41-28-24-5-7-35-18-25(24)23-4-3-20(27(33)38)15-26(23)36-28/h3-5,7,13-16,18,34,37H,1-2,6,8-12,17H2,(H2,33,38)
• InChIKey: MMVVQQWBXCXNQP-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 138.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
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-(2-hydroxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[[3-(2-hydroxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915087) is 5-[2-[4-[[3-(2-hydroxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

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

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

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

The InChIKey is MMVVQQWBXCXNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O6/c30-29(31,32)42-22-14-19(13-21(16-22)40-10-8-37)17-34-6-1-2-9-39-11-12-41-28-24-5-7-35-18-25(24)23-4-3-20(27(33)38)15-26(23)36-28/h3-5,7,13-16,18,34,37H,1-2,6,8-12,17H2,(H2,33,38).

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

5-[2-[4-[[3-(2-hydroxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 588.58 g/mol, XLogP of 4.12, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(2-hydroxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).