About 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 135553267) has the molecular formula C28H30ClN5O3
and a molecular weight of 520.03 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide.
Molecular Properties
| Compound Name | 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide |
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| PubChem CID | 135553267 |
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| Molecular Formula | C28H30ClN5O3 |
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| Molecular Weight | 520.03 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide |
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| SMILES | Cc1cc(C(=O)NC2CCCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 |
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| InChI | InChI=1S/C28H30ClN5O3/c1-16-12-18(27(36)32-20-8-3-2-4-9-20)14-22-25(16)34-26(33-22)24-21(10-11-30-28(24)37)31-15-23(35)17-6-5-7-19(29)13-17/h5-7,10-14,20,23,35H,2-4,8-9,15H2,1H3,(H,32,36)(H,33,34)(H2,30,31,37) |
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| InChIKey | AMKPHWUXNDGLHA-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 122.90 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.03 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide (CID 135553267) is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide is Cc1cc(C(=O)NC2CCCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is AMKPHWUXNDGLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-16-12-18(27(36)32-20-8-3-2-4-9-20)14-22-25(16)34-26(33-22)24-21(10-11-30-28(24)37)31-15-23(35)17-6-5-7-19(29)13-17/h5-7,10-14,20,23,35H,2-4,8-9,15H2,1H3,(H,32,36)(H,33,34)(H2,30,31,37).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide?
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 520.03 g/mol, XLogP of 5.09, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N-cyclohexyl-7-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135553267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).