About (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid
(2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid (PubChem CID 70924552) has the molecular formula C27H32F3NO2
and a molecular weight of 459.55 g/mol. Its IUPAC name is (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid.
Molecular Properties
| Compound Name | (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid |
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| PubChem CID | 70924552 |
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| Molecular Formula | C27H32F3NO2 |
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| Molecular Weight | 459.55 g/mol |
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| Exact Mass | 459.24 |
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| IUPAC Name | (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid |
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| SMILES | Cc1ccc([C@@H]2C/C(=C\C(=O)O)CCN2[C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C27H32F3NO2/c1-18(2)4-13-24(21-9-11-23(12-10-21)27(28,29)30)31-15-14-20(17-26(32)33)16-25(31)22-7-5-19(3)6-8-22/h5-12,17-18,24-25H,4,13-16H2,1-3H3,(H,32,33)/b20-17-/t24-,25+/m1/s1 |
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| InChIKey | DYABEVUBXBKOLX-GURBZHDESA-N |
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| XLogP | 7.34 |
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| TPSA | 40.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 459.55 |
| LogP ≤ 5 | 7.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid (CID 70924552) is (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid is Cc1ccc([C@@H]2C/C(=C\C(=O)O)CCN2[C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid?
The InChIKey is DYABEVUBXBKOLX-GURBZHDESA-N. The full InChI is InChI=1S/C27H32F3NO2/c1-18(2)4-13-24(21-9-11-23(12-10-21)27(28,29)30)31-15-14-20(17-26(32)33)16-25(31)22-7-5-19(3)6-8-22/h5-12,17-18,24-25H,4,13-16H2,1-3H3,(H,32,33)/b20-17-/t24-,25+/m1/s1.
What are the key properties of (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid?
(2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid has a molecular weight of 459.55 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid is sourced from PubChem (CID 70924552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).