About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139455091) has the molecular formula C27H26ClF3N3O3P
and a molecular weight of 563.94 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.
Molecular Properties
| Compound Name | 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea |
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| PubChem CID | 139455091 |
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| Molecular Formula | C27H26ClF3N3O3P |
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| Molecular Weight | 563.94 g/mol |
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| Exact Mass | 563.14 |
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| IUPAC Name | 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea |
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| SMILES | CCP(=O)(CC)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F |
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| InChI | InChI=1S/C27H26ClF3N3O3P/c1-3-38(37,4-2)23-8-6-5-7-17(23)18-10-12-22(25(31)24(18)30)34-14-13-21(26(34)35)33-27(36)32-20-11-9-16(28)15-19(20)29/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,32,33,36)/t21-/m1/s1 |
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| InChIKey | LTBDTZANZNKSAI-OAQYLSRUSA-N |
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| XLogP | 6.38 |
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| TPSA | 78.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.94 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (CID 139455091) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is CCP(=O)(CC)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is LTBDTZANZNKSAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26ClF3N3O3P/c1-3-38(37,4-2)23-8-6-5-7-17(23)18-10-12-22(25(31)24(18)30)34-14-13-21(26(34)35)33-27(36)32-20-11-9-16(28)15-19(20)29/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,32,33,36)/t21-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 563.94 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139455091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).