About 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11227075) has the molecular formula C33H35FN4O5
and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| PubChem CID | 11227075 |
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| Molecular Formula | C33H35FN4O5 |
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| Molecular Weight | 586.66 g/mol |
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| Exact Mass | 586.26 |
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| IUPAC Name | 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| SMILES | CC(=O)Nc1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1 |
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| InChI | InChI=1S/C33H35FN4O5/c1-21(39)35-24-8-12-30(37-13-15-42-16-14-37)23(17-24)20-43-26-9-10-27(28(34)19-26)32-36-29-18-22(33(40)41)7-11-31(29)38(32)25-5-3-2-4-6-25/h7-12,17-19,25H,2-6,13-16,20H2,1H3,(H,35,39)(H,40,41) |
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| InChIKey | GMDSXFMEFRRVSQ-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 105.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.66 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11227075) is 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)Nc1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is GMDSXFMEFRRVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-21(39)35-24-8-12-30(37-13-15-42-16-14-37)23(17-24)20-43-26-9-10-27(28(34)19-26)32-36-29-18-22(33(40)41)7-11-31(29)38(32)25-5-3-2-4-6-25/h7-12,17-19,25H,2-6,13-16,20H2,1H3,(H,35,39)(H,40,41).
What are the key properties of 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 586.66 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-acetamido-2-morpholin-4-ylphenyl)methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11227075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).