About 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol
1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol (PubChem CID 70235990) has the molecular formula C29H42Cl2FNO3Si
and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol.
Molecular Properties
| Compound Name | 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol |
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| PubChem CID | 70235990 |
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| Molecular Formula | C29H42Cl2FNO3Si |
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| Molecular Weight | 570.65 g/mol |
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| Exact Mass | 569.23 |
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| IUPAC Name | 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol |
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| SMILES | CC(C(O)c1cc(Cl)c(O[Si](C(C)C)(C(C)C)C(C)C)c(Cl)c1)N1CCC(O)(c2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C29H42Cl2FNO3Si/c1-18(2)37(19(3)4,20(5)6)36-28-25(30)16-22(17-26(28)31)27(34)21(7)33-14-12-29(35,13-15-33)23-8-10-24(32)11-9-23/h8-11,16-21,27,34-35H,12-15H2,1-7H3 |
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| InChIKey | KLXUKLHNGRGHOO-UHFFFAOYSA-N |
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| XLogP | 8.09 |
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| TPSA | 52.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.65 |
| LogP ≤ 5 | 8.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol?
The IUPAC name of 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol (CID 70235990) is 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol is CC(C(O)c1cc(Cl)c(O[Si](C(C)C)(C(C)C)C(C)C)c(Cl)c1)N1CCC(O)(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol?
The InChIKey is KLXUKLHNGRGHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42Cl2FNO3Si/c1-18(2)37(19(3)4,20(5)6)36-28-25(30)16-22(17-26(28)31)27(34)21(7)33-14-12-29(35,13-15-33)23-8-10-24(32)11-9-23/h8-11,16-21,27,34-35H,12-15H2,1-7H3.
What are the key properties of 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol?
1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol has a molecular weight of 570.65 g/mol, XLogP of 8.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-1-hydroxypropan-2-yl]-4-(4-fluorophenyl)piperidin-4-ol is sourced from PubChem (CID 70235990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).