About [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid (PubChem CID 135329935) has the molecular formula C35H46N4O4
and a molecular weight of 586.78 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid.
Molecular Properties
| Compound Name | [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid |
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| PubChem CID | 135329935 |
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| Molecular Formula | C35H46N4O4 |
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| Molecular Weight | 586.78 g/mol |
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| Exact Mass | 586.35 |
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| IUPAC Name | [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid |
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| SMILES | COc1ccc(C2CCC(CN(C(=O)C3CCC(NC(=O)O)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C |
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| InChI | InChI=1S/C35H46N4O4/c1-23(2)39-22-30(20-36-39)28-6-5-7-32(19-28)38(34(40)27-12-15-31(16-13-27)37-35(41)42)21-25-8-10-26(11-9-25)29-14-17-33(43-4)24(3)18-29/h5-7,14,17-20,22-23,25-27,31,37H,8-13,15-16,21H2,1-4H3,(H,41,42) |
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| InChIKey | AAMNYWMBUBLHGH-UHFFFAOYSA-N |
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| XLogP | 7.58 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 586.78 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid (CID 135329935) is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid is COc1ccc(C2CCC(CN(C(=O)C3CCC(NC(=O)O)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C.
What is the InChIKey of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid?
The InChIKey is AAMNYWMBUBLHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-23(2)39-22-30(20-36-39)28-6-5-7-32(19-28)38(34(40)27-12-15-31(16-13-27)37-35(41)42)21-25-8-10-26(11-9-25)29-14-17-33(43-4)24(3)18-29/h5-7,14,17-20,22-23,25-27,31,37H,8-13,15-16,21H2,1-4H3,(H,41,42).
What are the key properties of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid?
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid has a molecular weight of 586.78 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 135329935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).