About 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol
2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol (PubChem CID 59772574) has the molecular formula C27H34Cl2N6O
and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol.
Molecular Properties
| Compound Name | 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol |
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| PubChem CID | 59772574 |
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| Molecular Formula | C27H34Cl2N6O |
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| Molecular Weight | 529.52 g/mol |
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| Exact Mass | 528.22 |
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| IUPAC Name | 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol |
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| SMILES | CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(CO)c2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C27H34Cl2N6O/c1-2-22-17-34(27-24(29)15-20(16-32-27)26-30-9-10-31-26)13-14-35(22)23-7-11-33(12-8-23)25(18-36)19-3-5-21(28)6-4-19/h3-6,9-10,15-16,22-23,25,36H,2,7-8,11-14,17-18H2,1H3,(H,30,31)/t22-,25?/m0/s1 |
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| InChIKey | XKCFPPKNBGMWTK-XADRRFQNSA-N |
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| XLogP | 4.88 |
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| TPSA | 71.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.52 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol?
The IUPAC name of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol (CID 59772574) is 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol.
What is the SMILES notation for 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol?
The canonical SMILES for 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(CO)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol?
The InChIKey is XKCFPPKNBGMWTK-XADRRFQNSA-N. The full InChI is InChI=1S/C27H34Cl2N6O/c1-2-22-17-34(27-24(29)15-20(16-32-27)26-30-9-10-31-26)13-14-35(22)23-7-11-33(12-8-23)25(18-36)19-3-5-21(28)6-4-19/h3-6,9-10,15-16,22-23,25,36H,2,7-8,11-14,17-18H2,1H3,(H,30,31)/t22-,25?/m0/s1.
What are the key properties of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol?
2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol has a molecular weight of 529.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol is sourced from PubChem (CID 59772574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).