About 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane
1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane (PubChem CID 160941101) has the molecular formula C28H36F2N4O3
and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane.
Molecular Properties
| Compound Name | 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane |
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| PubChem CID | 160941101 |
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| Molecular Formula | C28H36F2N4O3 |
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| Molecular Weight | 514.62 g/mol |
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| Exact Mass | 514.28 |
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| IUPAC Name | 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane |
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| SMILES | C.NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1 |
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| InChI | InChI=1S/C27H32F2N4O3.CH4/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)32-17-15-31(16-18-32)19-25-13-12-24(36-25)3-1-2-14-33(35)27(30)34;/h4-11,24-26,35H,2,12-19H2,(H2,30,34);1H4/t24-,25+;/m1./s1 |
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| InChIKey | SUNCHCHZCIPYFL-KGQXAQPSSA-N |
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| XLogP | 4.02 |
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| TPSA | 82.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 514.62 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
The IUPAC name of 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane (CID 160941101) is 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane.
What is the SMILES notation for 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
The canonical SMILES for 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane is C.NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1.
What is the InChIKey of 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
The InChIKey is SUNCHCHZCIPYFL-KGQXAQPSSA-N. The full InChI is InChI=1S/C27H32F2N4O3.CH4/c28-22-8-4-20(5-9-22)26(21-6-10-23(29)11-7-21)32-17-15-31(16-18-32)19-25-13-12-24(36-25)3-1-2-14-33(35)27(30)34;/h4-11,24-26,35H,2,12-19H2,(H2,30,34);1H4/t24-,25+;/m1./s1.
What are the key properties of 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane?
1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane has a molecular weight of 514.62 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane is sourced from PubChem (CID 160941101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).