About [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate
[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate (PubChem CID 59544657) has the molecular formula C24H24FN3O4
and a molecular weight of 437.47 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate.
Molecular Properties
| Compound Name | [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate |
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| PubChem CID | 59544657 |
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| Molecular Formula | C24H24FN3O4 |
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| Molecular Weight | 437.47 g/mol |
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| Exact Mass | 437.18 |
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| IUPAC Name | [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate |
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| SMILES | CC[C@H](NC(=O)O[C@@H](C)c1ccc(C(=O)Nc2ccccc2O)cc1)c1cncc(F)c1 |
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| InChI | InChI=1S/C24H24FN3O4/c1-3-20(18-12-19(25)14-26-13-18)28-24(31)32-15(2)16-8-10-17(11-9-16)23(30)27-21-6-4-5-7-22(21)29/h4-15,20,29H,3H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-/m0/s1 |
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| InChIKey | AWELZICDXDUGAJ-YWZLYKJASA-N |
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| XLogP | 5.12 |
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| TPSA | 100.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 437.47 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate?
The IUPAC name of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate (CID 59544657) is [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate is CC[C@H](NC(=O)O[C@@H](C)c1ccc(C(=O)Nc2ccccc2O)cc1)c1cncc(F)c1.
What is the InChIKey of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate?
The InChIKey is AWELZICDXDUGAJ-YWZLYKJASA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-3-20(18-12-19(25)14-26-13-18)28-24(31)32-15(2)16-8-10-17(11-9-16)23(30)27-21-6-4-5-7-22(21)29/h4-15,20,29H,3H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate?
[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate has a molecular weight of 437.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate is sourced from PubChem (CID 59544657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).