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

C61H51F9N14O13 — CID 162198451

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

ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 162198451) has the molecular formula C61H51F9N14O13 and a molecular weight of 1359.15 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;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
• PubChem CID: 162198451
• Molecular Formula: C61H51F9N14O13
• Molecular Weight: 1359.15 g/mol
• Exact Mass: 1358.36
• IUPAC Name: ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
• SMILES: CCOC(=O)COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCOCC(=O)O)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C23H22F3N5O5.C21H18F3N5O5.C17H11F3N4O3/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;1-29-15-5-2-11(18(32)25-6-7-33-10-17(30)31)8-14(15)26-19(29)28-20-27-13-4-3-12(21(22,23)24)9-16(13)34-20;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,33)(H,28,29,30);2-5,8-9H,6-7,10H2,1H3,(H,25,32)(H,30,31)(H,26,27,28);2-7H,1H3,(H,25,26)(H,21,22,23)
• InChIKey: ZRGKQLKBCLJCJL-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 345.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1359.15
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The IUPAC name of ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 162198451) is ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

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;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The canonical SMILES for ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is CCOC(=O)COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCCOCC(=O)O)ccc21.Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.

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;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The InChIKey is ZRGKQLKBCLJCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O5.C21H18F3N5O5.C17H11F3N4O3/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;1-29-15-5-2-11(18(32)25-6-7-33-10-17(30)31)8-14(15)26-19(29)28-20-27-13-4-3-12(21(22,23)24)9-16(13)34-20;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(17(18,19)20)7-13(10)27-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,27,33)(H,28,29,30);2-5,8-9H,6-7,10H2,1H3,(H,25,32)(H,30,31)(H,26,27,28);2-7H,1H3,(H,25,26)(H,21,22,23).

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;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?

ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 1359.15 g/mol, XLogP of 11.27, 20 rotatable bonds, 7 hydrogen bond donors, and 23 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;2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetic acid;1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162198451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).