2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone

C28H39F2NO3Si — CID 69449275

IUPAC2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone
SMILESCC(C)[Si](Oc1ccc(C(=O)CN2CCC(O)(c3cccc(F)c3)CC2)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C28H39F2NO3Si/c1-19(2)35(20(3)4,21(5)6)34-27-11-10-22(16-25(27)30)26(32)18-31-14-12-28(33,13-15-31)23-8-7-9-24(29)17-23/h7-11,16-17,19-21,33H,12-15,18H2,1-6H3
InChIKeyWJRWPMVSOYRCSV-UHFFFAOYSA-N
MW503.71 g/mol
LogP6.69
Rot. Bonds9

About 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone

2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone (PubChem CID 69449275) has the molecular formula C28H39F2NO3Si and a molecular weight of 503.71 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone
PubChem CID69449275
Molecular FormulaC28H39F2NO3Si
Molecular Weight503.71 g/mol
Exact Mass503.27
IUPAC Name2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone
SMILESCC(C)[Si](Oc1ccc(C(=O)CN2CCC(O)(c3cccc(F)c3)CC2)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C28H39F2NO3Si/c1-19(2)35(20(3)4,21(5)6)34-27-11-10-22(16-25(27)30)26(32)18-31-14-12-28(33,13-15-31)23-8-7-9-24(29)17-23/h7-11,16-17,19-21,33H,12-15,18H2,1-6H3
InChIKeyWJRWPMVSOYRCSV-UHFFFAOYSA-N
XLogP6.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone?
The IUPAC name of 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone (CID 69449275) is 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone?
The canonical SMILES for 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone is CC(C)[Si](Oc1ccc(C(=O)CN2CCC(O)(c3cccc(F)c3)CC2)cc1F)(C(C)C)C(C)C.
What is the InChIKey of 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone?
The InChIKey is WJRWPMVSOYRCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2NO3Si/c1-19(2)35(20(3)4,21(5)6)34-27-11-10-22(16-25(27)30)26(32)18-31-14-12-28(33,13-15-31)23-8-7-9-24(29)17-23/h7-11,16-17,19-21,33H,12-15,18H2,1-6H3.
What are the key properties of 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone?
2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone has a molecular weight of 503.71 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]ethanone is sourced from PubChem (CID 69449275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).