2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide

C26H23F3N6O2 — CID 166083830

About 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide

2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 166083830) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 166083830
• Molecular Formula: C26H23F3N6O2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ncccc1C(F)(F)F)c1coc(CCNCCc2nc3c(ccc4ccccc43)[nH]2)n1
• InChI: InChI=1S/C26H23F3N6O2/c27-26(28,29)18-6-3-11-31-20(18)14-32-25(36)21-15-37-23(34-21)10-13-30-12-9-22-33-19-8-7-16-4-1-2-5-17(16)24(19)35-22/h1-8,11,15,30H,9-10,12-14H2,(H,32,36)(H,33,35)
• InChIKey: KLNVDNPBHXKYPG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 108.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide (CID 166083830) is 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1C(F)(F)F)c1coc(CCNCCc2nc3c(ccc4ccccc43)[nH]2)n1.

What is the InChIKey of 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is KLNVDNPBHXKYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c27-26(28,29)18-6-3-11-31-20(18)14-32-25(36)21-15-37-23(34-21)10-13-30-12-9-22-33-19-8-7-16-4-1-2-5-17(16)24(19)35-22/h1-8,11,15,30H,9-10,12-14H2,(H,32,36)(H,33,35).

What are the key properties of 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide?

2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3H-benzo[e]benzimidazol-2-yl)ethylamino]ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166083830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).