About (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine
(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine (PubChem CID 11856593) has the molecular formula C27H32Cl2FN5
and a molecular weight of 516.49 g/mol. Its IUPAC name is (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine.
Molecular Properties
| Compound Name | (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine |
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| PubChem CID | 11856593 |
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| Molecular Formula | C27H32Cl2FN5 |
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| Molecular Weight | 516.49 g/mol |
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| Exact Mass | 515.20 |
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| IUPAC Name | (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine |
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| SMILES | CC[C@H]1CN(c2ncc(-n3cccc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1 |
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| InChI | InChI=1S/C27H32Cl2FN5/c1-2-22-19-34(27-25(29)16-24(17-31-27)33-9-3-4-10-33)13-14-35(22)23-7-11-32(12-8-23)18-20-5-6-21(28)15-26(20)30/h3-6,9-10,15-17,22-23H,2,7-8,11-14,18-19H2,1H3/t22-/m0/s1 |
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| InChIKey | PEUNUGIDUKTJIN-QFIPXVFZSA-N |
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| XLogP | 5.88 |
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| TPSA | 27.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 516.49 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine?
The IUPAC name of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine (CID 11856593) is (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine.
What is the SMILES notation for (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine?
The canonical SMILES for (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine is CC[C@H]1CN(c2ncc(-n3cccc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine?
The InChIKey is PEUNUGIDUKTJIN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32Cl2FN5/c1-2-22-19-34(27-25(29)16-24(17-31-27)33-9-3-4-10-33)13-14-35(22)23-7-11-32(12-8-23)18-20-5-6-21(28)15-26(20)30/h3-6,9-10,15-17,22-23H,2,7-8,11-14,18-19H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine?
(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine has a molecular weight of 516.49 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine is sourced from PubChem (CID 11856593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).