About acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole
acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole (PubChem CID 143871428) has the molecular formula C37H41FN4O3
and a molecular weight of 608.76 g/mol. Its IUPAC name is acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole.
Molecular Properties
| Compound Name | acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole |
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| PubChem CID | 143871428 |
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| Molecular Formula | C37H41FN4O3 |
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| Molecular Weight | 608.76 g/mol |
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| Exact Mass | 608.32 |
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| IUPAC Name | acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole |
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| SMILES | CC(=O)O.Cc1ccc(C(N)=O)c(NC2CCCCC2)c1.Cc1ccccc1-c1c(C)cccc1-c1nc2ccc(F)cc2[nH]1 |
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| InChI | InChI=1S/C21H17FN2.C14H20N2O.C2H4O2/c1-13-6-3-4-8-16(13)20-14(2)7-5-9-17(20)21-23-18-11-10-15(22)12-19(18)24-21;1-10-7-8-12(14(15)17)13(9-10)16-11-5-3-2-4-6-11;1-2(3)4/h3-12H,1-2H3,(H,23,24);7-9,11,16H,2-6H2,1H3,(H2,15,17);1H3,(H,3,4) |
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| InChIKey | SYMQXVIOFWIACD-UHFFFAOYSA-N |
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| XLogP | 8.58 |
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| TPSA | 121.10 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 608.76 |
| LogP ≤ 5 | 8.58 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole?
The IUPAC name of acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole (CID 143871428) is acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole.
What is the SMILES notation for acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole?
The canonical SMILES for acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole is CC(=O)O.Cc1ccc(C(N)=O)c(NC2CCCCC2)c1.Cc1ccccc1-c1c(C)cccc1-c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole?
The InChIKey is SYMQXVIOFWIACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2.C14H20N2O.C2H4O2/c1-13-6-3-4-8-16(13)20-14(2)7-5-9-17(20)21-23-18-11-10-15(22)12-19(18)24-21;1-10-7-8-12(14(15)17)13(9-10)16-11-5-3-2-4-6-11;1-2(3)4/h3-12H,1-2H3,(H,23,24);7-9,11,16H,2-6H2,1H3,(H2,15,17);1H3,(H,3,4).
What are the key properties of acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole?
acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole has a molecular weight of 608.76 g/mol, XLogP of 8.58, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 143871428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).