ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate

C23H22F3N5O5 — CID 155083820

About ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate

ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate (PubChem CID 155083820) has the molecular formula C23H22F3N5O5 and a molecular weight of 505.45 g/mol. Its IUPAC name is ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate
• PubChem CID: 155083820
• Molecular Formula: C23H22F3N5O5
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.16
• IUPAC Name: ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate
• SMILES: CCOC(=O)COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C
• InChI: InChI=1S/C23H22F3N5O5/c1-3-35-19(32)12-34-9-8-27-20(33)13-4-7-17-16(10-13)28-21(31(17)2)30-22-29-15-6-5-14(23(24,25)26)11-18(15)36-22/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,33)(H,28,29,30)
• InChIKey: XLOZJZXMXCGGEK-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 120.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate?

The IUPAC name of ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate (CID 155083820) is ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate?

The canonical SMILES for ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate is CCOC(=O)COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.

What is the InChIKey of ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate?

The InChIKey is XLOZJZXMXCGGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O5/c1-3-35-19(32)12-34-9-8-27-20(33)13-4-7-17-16(10-13)28-21(31(17)2)30-22-29-15-6-5-14(23(24,25)26)11-18(15)36-22/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,33)(H,28,29,30).

What are the key properties of ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate?

ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate has a molecular weight of 505.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate is sourced from PubChem (CID 155083820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).