About 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 11410942) has the molecular formula C35H37FN4O5
and a molecular weight of 612.70 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid |
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| PubChem CID | 11410942 |
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| Molecular Formula | C35H37FN4O5 |
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| Molecular Weight | 612.70 g/mol |
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| Exact Mass | 612.27 |
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| IUPAC Name | 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid |
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| SMILES | O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc1F)n2C1CCCCC1 |
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| InChI | InChI=1S/C35H37FN4O5/c36-29-21-27(45-22-24-19-26(39-14-4-7-33(39)41)9-13-31(24)38-15-17-44-18-16-38)10-11-28(29)34-37-30-20-23(35(42)43)8-12-32(30)40(34)25-5-2-1-3-6-25/h8-13,19-21,25H,1-7,14-18,22H2,(H,42,43) |
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| InChIKey | RQZIVCONIDVJMU-UHFFFAOYSA-N |
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| XLogP | 6.59 |
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| TPSA | 97.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.70 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 1 |
| 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 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 11410942) is 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is RQZIVCONIDVJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O5/c36-29-21-27(45-22-24-19-26(39-14-4-7-33(39)41)9-13-31(24)38-15-17-44-18-16-38)10-11-28(29)34-37-30-20-23(35(42)43)8-12-32(30)40(34)25-5-2-1-3-6-25/h8-13,19-21,25H,1-7,14-18,22H2,(H,42,43).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 612.70 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11410942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).