About N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide
N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide (PubChem CID 156762741) has the molecular formula C31H34BrClN2O2
and a molecular weight of 581.98 g/mol. Its IUPAC name is N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide |
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| PubChem CID | 156762741 |
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| Molecular Formula | C31H34BrClN2O2 |
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| Molecular Weight | 581.98 g/mol |
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| Exact Mass | 580.15 |
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| IUPAC Name | N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide |
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| SMILES | CCc1cnccc1C(=O)N(CC12CCC(c3ccc(OC)c(C)c3)(CC1)CC2)c1cc(Cl)cc(Br)c1 |
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| InChI | InChI=1S/C31H34BrClN2O2/c1-4-22-19-34-14-7-27(22)29(36)35(26-17-24(32)16-25(33)18-26)20-30-8-11-31(12-9-30,13-10-30)23-5-6-28(37-3)21(2)15-23/h5-7,14-19H,4,8-13,20H2,1-3H3 |
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| InChIKey | ASDPWBBFAQJKHZ-UHFFFAOYSA-N |
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| XLogP | 8.32 |
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| TPSA | 42.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 581.98 |
| LogP ≤ 5 | 8.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide (CID 156762741) is N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide is CCc1cnccc1C(=O)N(CC12CCC(c3ccc(OC)c(C)c3)(CC1)CC2)c1cc(Cl)cc(Br)c1.
What is the InChIKey of N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide?
The InChIKey is ASDPWBBFAQJKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrClN2O2/c1-4-22-19-34-14-7-27(22)29(36)35(26-17-24(32)16-25(33)18-26)20-30-8-11-31(12-9-30,13-10-30)23-5-6-28(37-3)21(2)15-23/h5-7,14-19H,4,8-13,20H2,1-3H3.
What are the key properties of N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide?
N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide has a molecular weight of 581.98 g/mol, XLogP of 8.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 156762741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).