About [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid
[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid (PubChem CID 118400693) has the molecular formula C29H35FN2O4
and a molecular weight of 494.61 g/mol. Its IUPAC name is [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid.
Molecular Properties
| Compound Name | [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid |
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| PubChem CID | 118400693 |
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| Molecular Formula | C29H35FN2O4 |
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| Molecular Weight | 494.61 g/mol |
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| Exact Mass | 494.26 |
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| IUPAC Name | [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid |
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| SMILES | CCn1cc(-c2ccc([C@H](C)N(CC[C@H](CC(C)(C)O)c3ccc(F)cc3)C(=O)O)cc2)ccc1=O |
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| InChI | InChI=1S/C29H35FN2O4/c1-5-31-19-25(12-15-27(31)33)23-8-6-21(7-9-23)20(2)32(28(34)35)17-16-24(18-29(3,4)36)22-10-13-26(30)14-11-22/h6-15,19-20,24,36H,5,16-18H2,1-4H3,(H,34,35)/t20-,24+/m0/s1 |
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| InChIKey | RGOARNICNACCLE-GBXCKJPGSA-N |
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| XLogP | 6.05 |
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| TPSA | 82.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.61 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid (CID 118400693) is [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid is CCn1cc(-c2ccc([C@H](C)N(CC[C@H](CC(C)(C)O)c3ccc(F)cc3)C(=O)O)cc2)ccc1=O.
What is the InChIKey of [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid?
The InChIKey is RGOARNICNACCLE-GBXCKJPGSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-5-31-19-25(12-15-27(31)33)23-8-6-21(7-9-23)20(2)32(28(34)35)17-16-24(18-29(3,4)36)22-10-13-26(30)14-11-22/h6-15,19-20,24,36H,5,16-18H2,1-4H3,(H,34,35)/t20-,24+/m0/s1.
What are the key properties of [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid?
[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid has a molecular weight of 494.61 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid is sourced from PubChem (CID 118400693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).