2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol

C28H40F3NO3Si — CID 69455176

IUPAC2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol
SMILESCC(C)[Si](Oc1cc(F)c(C(O)CC2CC(O)(c3cccc(F)c3)CCN2)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C28H40F3NO3Si/c1-17(2)36(18(3)4,19(5)6)35-27-15-24(30)23(14-25(27)31)26(33)13-22-16-28(34,10-11-32-22)20-8-7-9-21(29)12-20/h7-9,12,14-15,17-19,22,26,32-34H,10-11,13,16H2,1-6H3
InChIKeyQIYDKFZTEHBKSK-UHFFFAOYSA-N
MW523.71 g/mol
LogP6.72
Rot. Bonds9

About 2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol

2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol (PubChem CID 69455176) has the molecular formula C28H40F3NO3Si and a molecular weight of 523.71 g/mol. Its IUPAC name is 2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol
PubChem CID69455176
Molecular FormulaC28H40F3NO3Si
Molecular Weight523.71 g/mol
Exact Mass523.27
IUPAC Name2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol
SMILESCC(C)[Si](Oc1cc(F)c(C(O)CC2CC(O)(c3cccc(F)c3)CCN2)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C28H40F3NO3Si/c1-17(2)36(18(3)4,19(5)6)35-27-15-24(30)23(14-25(27)31)26(33)13-22-16-28(34,10-11-32-22)20-8-7-9-21(29)12-20/h7-9,12,14-15,17-19,22,26,32-34H,10-11,13,16H2,1-6H3
InChIKeyQIYDKFZTEHBKSK-UHFFFAOYSA-N
XLogP6.72
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 56.72
H-Bond Donors ≤ 53
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-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol?
The IUPAC name of 2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol (CID 69455176) is 2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol.
What is the SMILES notation for 2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol?
The canonical SMILES for 2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol is CC(C)[Si](Oc1cc(F)c(C(O)CC2CC(O)(c3cccc(F)c3)CCN2)cc1F)(C(C)C)C(C)C.
What is the InChIKey of 2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol?
The InChIKey is QIYDKFZTEHBKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3NO3Si/c1-17(2)36(18(3)4,19(5)6)35-27-15-24(30)23(14-25(27)31)26(33)13-22-16-28(34,10-11-32-22)20-8-7-9-21(29)12-20/h7-9,12,14-15,17-19,22,26,32-34H,10-11,13,16H2,1-6H3.
What are the key properties of 2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol?
2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol has a molecular weight of 523.71 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-difluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-hydroxyethyl]-4-(3-fluorophenyl)piperidin-4-ol is sourced from PubChem (CID 69455176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).