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

C31H31F3N6O4 — CID 169018110

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

5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 169018110) has the molecular formula C31H31F3N6O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 169018110
• Molecular Formula: C31H31F3N6O4
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.24
• IUPAC Name: 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cc3cnco3)cc(OC(F)(F)F)c1)c1ccncc12
• InChI: InChI=1S/C31H31F3N6O4/c32-31(33,34)44-23-12-20(13-24-17-38-19-43-24)11-21(14-23)16-36-6-1-2-9-42-10-8-39-30-26-5-7-37-18-27(26)25-4-3-22(29(35)41)15-28(25)40-30/h3-5,7,11-12,14-15,17-19,36H,1-2,6,8-10,13,16H2,(H2,35,41)(H,39,40)
• InChIKey: MTIHHEYRFCWOGO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 137.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	5.36
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-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 169018110) is 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cc3cnco3)cc(OC(F)(F)F)c1)c1ccncc12.

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

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

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

5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 608.62 g/mol, XLogP of 5.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 169018110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).