About methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 71449806) has the molecular formula C27H29ClF3NO2
and a molecular weight of 491.98 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate |
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| PubChem CID | 71449806 |
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| Molecular Formula | C27H29ClF3NO2 |
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| Molecular Weight | 491.98 g/mol |
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| Exact Mass | 491.18 |
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| IUPAC Name | methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate |
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| SMILES | COC(=O)C[C@@H]1CCN([C@H](C#CC(C)C)c2ccc(Cl)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1 |
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| InChI | InChI=1S/C27H29ClF3NO2/c1-18(2)4-13-24(20-7-11-23(28)12-8-20)32-15-14-19(17-26(33)34-3)16-25(32)21-5-9-22(10-6-21)27(29,30)31/h5-12,18-19,24-25H,14-17H2,1-3H3/t19-,24-,25+/m1/s1 |
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| InChIKey | ILCMGQUGJHRINW-WVQWTBLQSA-N |
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| XLogP | 7.08 |
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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 | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.98 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 71449806) is methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is COC(=O)C[C@@H]1CCN([C@H](C#CC(C)C)c2ccc(Cl)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is ILCMGQUGJHRINW-WVQWTBLQSA-N. The full InChI is InChI=1S/C27H29ClF3NO2/c1-18(2)4-13-24(20-7-11-23(28)12-8-20)32-15-14-19(17-26(33)34-3)16-25(32)21-5-9-22(10-6-21)27(29,30)31/h5-12,18-19,24-25H,14-17H2,1-3H3/t19-,24-,25+/m1/s1.
What are the key properties of methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 491.98 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 71449806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).