About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone (PubChem CID 70879450) has the molecular formula C29H38ClIN4O2
and a molecular weight of 637.01 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone |
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| PubChem CID | 70879450 |
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| Molecular Formula | C29H38ClIN4O2 |
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| Molecular Weight | 637.01 g/mol |
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| Exact Mass | 636.17 |
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| IUPAC Name | 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCC(CC(=O)N2CCN(Cc3ccc(-c4ccc(Cl)c(I)c4)cn3)C[C@@H]2C(C)(C)C)CC1 |
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| InChI | InChI=1S/C29H38ClIN4O2/c1-20(36)34-11-9-21(10-12-34)15-28(37)35-14-13-33(19-27(35)29(2,3)4)18-24-7-5-23(17-32-24)22-6-8-25(30)26(31)16-22/h5-8,16-17,21,27H,9-15,18-19H2,1-4H3/t27-/m1/s1 |
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| InChIKey | GSRNGZFPKRFQQC-HHHXNRCGSA-N |
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| XLogP | 5.71 |
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| TPSA | 56.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 637.01 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone (CID 70879450) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(Cc3ccc(-c4ccc(Cl)c(I)c4)cn3)C[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is GSRNGZFPKRFQQC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H38ClIN4O2/c1-20(36)34-11-9-21(10-12-34)15-28(37)35-14-13-33(19-27(35)29(2,3)4)18-24-7-5-23(17-32-24)22-6-8-25(30)26(31)16-22/h5-8,16-17,21,27H,9-15,18-19H2,1-4H3/t27-/m1/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 637.01 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-(4-chloro-3-iodophenyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 70879450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).