About (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide (PubChem CID 155454052) has the molecular formula C19H22ClF2N3O3
and a molecular weight of 413.85 g/mol. Its IUPAC name is (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide.
Molecular Properties
| Compound Name | (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide |
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| PubChem CID | 155454052 |
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| Molecular Formula | C19H22ClF2N3O3 |
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| Molecular Weight | 413.85 g/mol |
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| Exact Mass | 413.13 |
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| IUPAC Name | (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide |
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| SMILES | O=C(NCc1ccc(F)cc1Cl)[C@](F)(CCCNCCO)c1ccc[nH]c1=O |
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| InChI | InChI=1S/C19H22ClF2N3O3/c20-16-11-14(21)5-4-13(16)12-25-18(28)19(22,6-2-7-23-9-10-26)15-3-1-8-24-17(15)27/h1,3-5,8,11,23,26H,2,6-7,9-10,12H2,(H,24,27)(H,25,28)/t19-/m0/s1 |
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| InChIKey | MNIBJWVZZRQNFE-IBGZPJMESA-N |
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| XLogP | 2.01 |
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| TPSA | 94.22 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 28 |
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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 | 413.85 |
| LogP ≤ 5 | 2.01 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide?
The IUPAC name of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide (CID 155454052) is (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide.
What is the SMILES notation for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide?
The canonical SMILES for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide is O=C(NCc1ccc(F)cc1Cl)[C@](F)(CCCNCCO)c1ccc[nH]c1=O.
What is the InChIKey of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide?
The InChIKey is MNIBJWVZZRQNFE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22ClF2N3O3/c20-16-11-14(21)5-4-13(16)12-25-18(28)19(22,6-2-7-23-9-10-26)15-3-1-8-24-17(15)27/h1,3-5,8,11,23,26H,2,6-7,9-10,12H2,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide?
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide has a molecular weight of 413.85 g/mol, XLogP of 2.01, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-fluoro-5-(2-hydroxyethylamino)-2-(2-oxo-1H-pyridin-3-yl)pentanamide is sourced from PubChem (CID 155454052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).