About 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol
4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol (PubChem CID 123316604) has the molecular formula C25H27ClF3N5O5
and a molecular weight of 569.97 g/mol. Its IUPAC name is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol.
Molecular Properties
| Compound Name | 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol |
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| PubChem CID | 123316604 |
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| Molecular Formula | C25H27ClF3N5O5 |
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| Molecular Weight | 569.97 g/mol |
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| Exact Mass | 569.17 |
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| IUPAC Name | 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol |
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| SMILES | CC(O)CC(Oc1ccc(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)nc1)n1cc([N+](=O)[O-])nc1Cl |
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| InChI | InChI=1S/C25H27ClF3N5O5/c1-16(35)12-23(33-15-22(34(36)37)31-24(33)26)38-20-6-7-21(30-14-20)32-10-8-18(9-11-32)13-17-2-4-19(5-3-17)39-25(27,28)29/h2-7,14-16,18,23,35H,8-13H2,1H3 |
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| InChIKey | YILYKDPHXGROJO-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 115.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.97 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol?
The IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol (CID 123316604) is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol.
What is the SMILES notation for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol?
The canonical SMILES for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol is CC(O)CC(Oc1ccc(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)nc1)n1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol?
The InChIKey is YILYKDPHXGROJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O5/c1-16(35)12-23(33-15-22(34(36)37)31-24(33)26)38-20-6-7-21(30-14-20)32-10-8-18(9-11-32)13-17-2-4-19(5-3-17)39-25(27,28)29/h2-7,14-16,18,23,35H,8-13H2,1H3.
What are the key properties of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol?
4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol has a molecular weight of 569.97 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol is sourced from PubChem (CID 123316604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).