About (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine
(2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine (PubChem CID 168678997) has the molecular formula C30H36Cl2N4O
and a molecular weight of 539.55 g/mol. Its IUPAC name is (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine.
Molecular Properties
| Compound Name | (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine |
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| PubChem CID | 168678997 |
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| Molecular Formula | C30H36Cl2N4O |
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| Molecular Weight | 539.55 g/mol |
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| Exact Mass | 538.23 |
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| IUPAC Name | (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine |
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| SMILES | CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3cc(Cl)ccn3)CC2)C[C@@H]1COCc1ccccc1 |
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| InChI | InChI=1S/C30H36Cl2N4O/c1-34-19-28(17-23-7-9-25(31)10-8-23)36(20-29(34)22-37-21-24-5-3-2-4-6-24)27-12-15-35(16-13-27)30-18-26(32)11-14-33-30/h2-11,14,18,27-29H,12-13,15-17,19-22H2,1H3/t28-,29+/m0/s1 |
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| InChIKey | DXKKYZULULOJMW-URLMMPGGSA-N |
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| XLogP | 5.80 |
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| TPSA | 31.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 539.55 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine?
The IUPAC name of (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine (CID 168678997) is (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine.
What is the SMILES notation for (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine?
The canonical SMILES for (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine is CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3cc(Cl)ccn3)CC2)C[C@@H]1COCc1ccccc1.
What is the InChIKey of (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine?
The InChIKey is DXKKYZULULOJMW-URLMMPGGSA-N. The full InChI is InChI=1S/C30H36Cl2N4O/c1-34-19-28(17-23-7-9-25(31)10-8-23)36(20-29(34)22-37-21-24-5-3-2-4-6-24)27-12-15-35(16-13-27)30-18-26(32)11-14-33-30/h2-11,14,18,27-29H,12-13,15-17,19-22H2,1H3/t28-,29+/m0/s1.
What are the key properties of (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine?
(2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine has a molecular weight of 539.55 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(4-chlorophenyl)methyl]-1-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-4-methyl-5-(phenylmethoxymethyl)piperazine is sourced from PubChem (CID 168678997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).