About 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 135330018) has the molecular formula C33H44N4O3
and a molecular weight of 544.74 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide |
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| PubChem CID | 135330018 |
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| Molecular Formula | C33H44N4O3 |
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| Molecular Weight | 544.74 g/mol |
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| Exact Mass | 544.34 |
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| IUPAC Name | 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide |
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| SMILES | COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C |
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| InChI | InChI=1S/C33H44N4O3/c1-22(2)37-21-29(19-35-37)28-15-16-34-32(18-28)36(33(39)26-9-12-30(38)13-10-26)20-24-5-7-25(8-6-24)27-11-14-31(40-4)23(3)17-27/h11,14-19,21-22,24-26,30,38H,5-10,12-13,20H2,1-4H3 |
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| InChIKey | QNAGVIISISSDHP-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 544.74 |
| LogP ≤ 5 | 6.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide (CID 135330018) is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C.
What is the InChIKey of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is QNAGVIISISSDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O3/c1-22(2)37-21-29(19-35-37)28-15-16-34-32(18-28)36(33(39)26-9-12-30(38)13-10-26)20-24-5-7-25(8-6-24)27-11-14-31(40-4)23(3)17-27/h11,14-19,21-22,24-26,30,38H,5-10,12-13,20H2,1-4H3.
What are the key properties of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 544.74 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135330018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).