About (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide (PubChem CID 57407349) has the molecular formula C28H32FN3O5
and a molecular weight of 509.58 g/mol. Its IUPAC name is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide.
Molecular Properties
| Compound Name | (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide |
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| PubChem CID | 57407349 |
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| Molecular Formula | C28H32FN3O5 |
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| Molecular Weight | 509.58 g/mol |
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| Exact Mass | 509.23 |
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| IUPAC Name | (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide |
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| SMILES | COCCOCC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 |
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| InChI | InChI=1S/C28H32FN3O5/c1-19(2)17-25(31-27(33)18-36-16-15-35-3)28(34)32-26-6-4-5-24(30-26)20-7-11-22(12-8-20)37-23-13-9-21(29)10-14-23/h4-14,19,25H,15-18H2,1-3H3,(H,31,33)(H,30,32,34)/t25-/m0/s1 |
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| InChIKey | QLAOWDQJQHNNGN-VWLOTQADSA-N |
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| XLogP | 4.81 |
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| TPSA | 98.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.58 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide (CID 57407349) is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide is COCCOCC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide?
The InChIKey is QLAOWDQJQHNNGN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-19(2)17-25(31-27(33)18-36-16-15-35-3)28(34)32-26-6-4-5-24(30-26)20-7-11-22(12-8-20)37-23-13-9-21(29)10-14-23/h4-14,19,25H,15-18H2,1-3H3,(H,31,33)(H,30,32,34)/t25-/m0/s1.
What are the key properties of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide?
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide has a molecular weight of 509.58 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[[2-(2-methoxyethoxy)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 57407349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).