About [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate
[(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate (PubChem CID 90759536) has the molecular formula C28H33F6NO2
and a molecular weight of 529.57 g/mol. Its IUPAC name is [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate.
Molecular Properties
| Compound Name | [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate |
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| PubChem CID | 90759536 |
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| Molecular Formula | C28H33F6NO2 |
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| Molecular Weight | 529.57 g/mol |
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| Exact Mass | 529.24 |
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| IUPAC Name | [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate |
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| SMILES | CCC(=O)O[C@@H]1CCN([C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1 |
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| InChI | InChI=1S/C28H33F6NO2/c1-4-26(36)37-23-15-16-35(25(17-23)20-8-12-22(13-9-20)28(32,33)34)24(14-5-18(2)3)19-6-10-21(11-7-19)27(29,30)31/h6-13,18,23-25H,4-5,14-17H2,1-3H3/t23-,24-,25+/m1/s1 |
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| InChIKey | XQBDNDIJPIJRKO-SDHSZQHLSA-N |
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| XLogP | 8.36 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 529.57 |
| LogP ≤ 5 | 8.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate?
The IUPAC name of [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate (CID 90759536) is [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate.
What is the SMILES notation for [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate?
The canonical SMILES for [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate is CCC(=O)O[C@@H]1CCN([C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate?
The InChIKey is XQBDNDIJPIJRKO-SDHSZQHLSA-N. The full InChI is InChI=1S/C28H33F6NO2/c1-4-26(36)37-23-15-16-35(25(17-23)20-8-12-22(13-9-20)28(32,33)34)24(14-5-18(2)3)19-6-10-21(11-7-19)27(29,30)31/h6-13,18,23-25H,4-5,14-17H2,1-3H3/t23-,24-,25+/m1/s1.
What are the key properties of [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate?
[(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate has a molecular weight of 529.57 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate is sourced from PubChem (CID 90759536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).