About N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 135329947) has the molecular formula C34H40N4O3
and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide |
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| PubChem CID | 135329947 |
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| Molecular Formula | C34H40N4O3 |
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| Molecular Weight | 552.72 g/mol |
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| Exact Mass | 552.31 |
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| IUPAC Name | N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide |
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| SMILES | COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C#N |
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| InChI | InChI=1S/C34H40N4O3/c1-41-33-16-11-27(17-28(33)19-35)24-7-5-23(6-8-24)21-37(34(40)25-9-14-32(39)15-10-25)31-4-2-3-26(18-31)29-20-36-38(22-29)30-12-13-30/h2-4,11,16-18,20,22-25,30,32,39H,5-10,12-15,21H2,1H3 |
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| InChIKey | GVRKIZUWIWTNQJ-UHFFFAOYSA-N |
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| XLogP | 6.62 |
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| TPSA | 91.38 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 552.72 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (CID 135329947) is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C#N.
What is the InChIKey of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is GVRKIZUWIWTNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-41-33-16-11-27(17-28(33)19-35)24-7-5-23(6-8-24)21-37(34(40)25-9-14-32(39)15-10-25)31-4-2-3-26(18-31)29-20-36-38(22-29)30-12-13-30/h2-4,11,16-18,20,22-25,30,32,39H,5-10,12-15,21H2,1H3.
What are the key properties of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 135329947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).