About (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one
(6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one (PubChem CID 11273357) has the molecular formula C30H32ClF3N2O5
and a molecular weight of 593.04 g/mol. Its IUPAC name is (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one.
Molecular Properties
| Compound Name | (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one |
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| PubChem CID | 11273357 |
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| Molecular Formula | C30H32ClF3N2O5 |
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| Molecular Weight | 593.04 g/mol |
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| Exact Mass | 592.20 |
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| IUPAC Name | (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one |
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| SMILES | COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(Cl)c(C(F)(F)F)c2)cc1 |
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| InChI | InChI=1S/C30H32ClF3N2O5/c1-38-28-6-3-2-5-22(28)19-39-13-4-14-41-25-10-8-23(9-11-25)36-24(16-35-17-29(36)37)20-40-18-21-7-12-27(31)26(15-21)30(32,33)34/h2-3,5-12,15,24,35H,4,13-14,16-20H2,1H3/t24-/m1/s1 |
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| InChIKey | BCCRJSQTEBENFE-XMMPIXPASA-N |
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| XLogP | 5.87 |
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| TPSA | 69.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.04 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
The IUPAC name of (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one (CID 11273357) is (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one.
What is the SMILES notation for (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
The canonical SMILES for (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one is COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
The InChIKey is BCCRJSQTEBENFE-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32ClF3N2O5/c1-38-28-6-3-2-5-22(28)19-39-13-4-14-41-25-10-8-23(9-11-25)36-24(16-35-17-29(36)37)20-40-18-21-7-12-27(31)26(15-21)30(32,33)34/h2-3,5-12,15,24,35H,4,13-14,16-20H2,1H3/t24-/m1/s1.
What are the key properties of (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one?
(6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one has a molecular weight of 593.04 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one is sourced from PubChem (CID 11273357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).