About (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide
(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide (PubChem CID 53326213) has the molecular formula C28H23ClF3N7O
and a molecular weight of 565.99 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide.
Molecular Properties
| Compound Name | (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide |
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| PubChem CID | 53326213 |
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| Molecular Formula | C28H23ClF3N7O |
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| Molecular Weight | 565.99 g/mol |
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| Exact Mass | 565.16 |
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| IUPAC Name | (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide |
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| SMILES | O=C(Nc1ccc(-c2nn[nH]n2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21 |
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| InChI | InChI=1S/C28H23ClF3N7O/c29-18-9-6-16(7-10-18)27-33-23-13-19(30)20(31)14-24(23)39(27)25(15-4-2-1-3-5-15)28(40)34-22-11-8-17(12-21(22)32)26-35-37-38-36-26/h6-15,25H,1-5H2,(H,34,40)(H,35,36,37,38)/t25-/m0/s1 |
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| InChIKey | BFWQNCCFSCRIGZ-VWLOTQADSA-N |
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| XLogP | 6.71 |
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| TPSA | 101.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.99 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide (CID 53326213) is (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide is O=C(Nc1ccc(-c2nn[nH]n2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide?
The InChIKey is BFWQNCCFSCRIGZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23ClF3N7O/c29-18-9-6-16(7-10-18)27-33-23-13-19(30)20(31)14-24(23)39(27)25(15-4-2-1-3-5-15)28(40)34-22-11-8-17(12-21(22)32)26-35-37-38-36-26/h6-15,25H,1-5H2,(H,34,40)(H,35,36,37,38)/t25-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide?
(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide has a molecular weight of 565.99 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexyl-N-[2-fluoro-4-(2H-tetrazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 53326213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).