About N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 135329916) has the molecular formula C33H40ClN3O3
and a molecular weight of 562.15 g/mol. Its IUPAC name is N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide |
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| PubChem CID | 135329916 |
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| Molecular Formula | C33H40ClN3O3 |
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| Molecular Weight | 562.15 g/mol |
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| Exact Mass | 561.28 |
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| IUPAC Name | N-[[4-(3-chloro-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)cc1Cl |
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| InChI | InChI=1S/C33H40ClN3O3/c1-40-32-16-11-26(18-31(32)34)23-7-5-22(6-8-23)20-36(33(39)24-9-14-30(38)15-10-24)29-4-2-3-25(17-29)27-19-35-37(21-27)28-12-13-28/h2-4,11,16-19,21-24,28,30,38H,5-10,12-15,20H2,1H3 |
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| InChIKey | ANCFUXNRLUHQMM-UHFFFAOYSA-N |
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| XLogP | 7.41 |
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| TPSA | 67.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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 | 562.15 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide (CID 135329916) is N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(3-chloro-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)cc1Cl.
What is the InChIKey of N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is ANCFUXNRLUHQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-40-32-16-11-26(18-31(32)34)23-7-5-22(6-8-23)20-36(33(39)24-9-14-30(38)15-10-24)29-4-2-3-25(17-29)27-19-35-37(21-27)28-12-13-28/h2-4,11,16-19,21-24,28,30,38H,5-10,12-15,20H2,1H3.
What are the key properties of N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide?
N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 562.15 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 135329916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).