methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate

C33H33ClF3N7O5 — CID 171066223

About methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate

methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 171066223) has the molecular formula C33H33ClF3N7O5 and a molecular weight of 700.12 g/mol. Its IUPAC name is methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
• PubChem CID: 171066223
• Molecular Formula: C33H33ClF3N7O5
• Molecular Weight: 700.12 g/mol
• Exact Mass: 699.22
• IUPAC Name: methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)nc(NCCc1nc(CCN(Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)OC(C)(C)C)n[nH]1)c1ccncc12
• InChI: InChI=1S/C33H33ClF3N7O5/c1-32(2,3)49-31(46)44(18-19-5-8-26(24(34)15-19)48-33(35,36)37)14-11-28-41-27(42-43-28)10-13-39-29-22-9-12-38-17-23(22)21-7-6-20(30(45)47-4)16-25(21)40-29/h5-9,12,15-17H,10-11,13-14,18H2,1-4H3,(H,39,40)(H,41,42,43)
• InChIKey: DIWVYFPQEZTRNB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 144.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.12
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate?

The IUPAC name of methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate (CID 171066223) is methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate.

What is the SMILES notation for methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate?

The canonical SMILES for methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate is COC(=O)c1ccc2c(c1)nc(NCCc1nc(CCN(Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)OC(C)(C)C)n[nH]1)c1ccncc12.

What is the InChIKey of methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate?

The InChIKey is DIWVYFPQEZTRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF3N7O5/c1-32(2,3)49-31(46)44(18-19-5-8-26(24(34)15-19)48-33(35,36)37)14-11-28-41-27(42-43-28)10-13-39-29-22-9-12-38-17-23(22)21-7-6-20(30(45)47-4)16-25(21)40-29/h5-9,12,15-17H,10-11,13-14,18H2,1-4H3,(H,39,40)(H,41,42,43).

What are the key properties of methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate?

methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 700.12 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[3-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-1,2,4-triazol-5-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 171066223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).