About (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
(3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione (PubChem CID 42247562) has the molecular formula C26H28ClFN2O4
and a molecular weight of 486.97 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione.
Molecular Properties
| Compound Name | (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione |
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| PubChem CID | 42247562 |
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| Molecular Formula | C26H28ClFN2O4 |
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| Molecular Weight | 486.97 g/mol |
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| Exact Mass | 486.17 |
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| IUPAC Name | (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione |
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| SMILES | COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2ccccc2Cl)C1=O |
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| InChI | InChI=1S/C26H28ClFN2O4/c1-34-15-5-14-30-24(32)17-26(25(30)33,20-6-2-3-7-21(20)27)16-23(31)29-13-4-8-22(29)18-9-11-19(28)12-10-18/h2-3,6-7,9-12,22H,4-5,8,13-17H2,1H3/t22-,26-/m0/s1 |
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| InChIKey | WAPSDHZRXHPLNU-NVQXNPDNSA-N |
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| XLogP | 4.27 |
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| TPSA | 66.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.97 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione (CID 42247562) is (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione is COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2ccccc2Cl)C1=O.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
The InChIKey is WAPSDHZRXHPLNU-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H28ClFN2O4/c1-34-15-5-14-30-24(32)17-26(25(30)33,20-6-2-3-7-21(20)27)16-23(31)29-13-4-8-22(29)18-9-11-19(28)12-10-18/h2-3,6-7,9-12,22H,4-5,8,13-17H2,1H3/t22-,26-/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
(3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione has a molecular weight of 486.97 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42247562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).