1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C23H22F3N5O6 — CID 155083678

About 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083678) has the molecular formula C23H22F3N5O6 and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 155083678
• Molecular Formula: C23H22F3N5O6
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.15
• IUPAC Name: 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1
• InChI: InChI=1S/C23H22F3N5O6/c1-34-7-6-27-19(32)13-2-5-17-16(8-13)28-20(31(17)10-22(33)11-35-12-22)30-21-29-15-4-3-14(9-18(15)36-21)37-23(24,25)26/h2-5,8-9,33H,6-7,10-12H2,1H3,(H,27,32)(H,28,29,30)
• InChIKey: NESDWAJNGLFBOC-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 132.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083678) is 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1.

What is the InChIKey of 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

The InChIKey is NESDWAJNGLFBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O6/c1-34-7-6-27-19(32)13-2-5-17-16(8-13)28-20(31(17)10-22(33)11-35-12-22)30-21-29-15-4-3-14(9-18(15)36-21)37-23(24,25)26/h2-5,8-9,33H,6-7,10-12H2,1H3,(H,27,32)(H,28,29,30).

What are the key properties of 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 521.45 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-hydroxyoxetan-3-yl)methyl]-N-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).