About 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol
2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol (PubChem CID 11853175) has the molecular formula C28H36Cl2N6O
and a molecular weight of 543.54 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]-4-methylpiperidin-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]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol |
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| PubChem CID | 11853175 |
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| Molecular Formula | C28H36Cl2N6O |
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| Molecular Weight | 543.54 g/mol |
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| Exact Mass | 542.23 |
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| IUPAC Name | 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol |
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| SMILES | CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1(C)CCN(C(CO)c2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C28H36Cl2N6O/c1-3-23-18-35(27-24(30)16-21(17-33-27)26-31-10-11-32-26)14-15-36(23)28(2)8-12-34(13-9-28)25(19-37)20-4-6-22(29)7-5-20/h4-7,10-11,16-17,23,25,37H,3,8-9,12-15,18-19H2,1-2H3,(H,31,32)/t23-,25?/m0/s1 |
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| InChIKey | UUGNCDJRFYBUOS-LFQPHHBNSA-N |
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| XLogP | 5.27 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.54 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol with MolForge
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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]-4-methylpiperidin-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]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol (CID 11853175) is 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]-4-methylpiperidin-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]-4-methylpiperidin-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]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1(C)CCN(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]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol?
The InChIKey is UUGNCDJRFYBUOS-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H36Cl2N6O/c1-3-23-18-35(27-24(30)16-21(17-33-27)26-31-10-11-32-26)14-15-36(23)28(2)8-12-34(13-9-28)25(19-37)20-4-6-22(29)7-5-20/h4-7,10-11,16-17,23,25,37H,3,8-9,12-15,18-19H2,1-2H3,(H,31,32)/t23-,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]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol?
2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol has a molecular weight of 543.54 g/mol, XLogP of 5.27, 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]-4-methylpiperidin-1-yl]-2-(4-chlorophenyl)ethanol is sourced from PubChem (CID 11853175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).