1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one

C29H42FNO3Si — CID 21186582

IUPAC1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C29H42FNO3Si/c1-20(2)35(21(3)4,22(5)6)34-27-14-13-24(19-26(27)30)28(32)23(7)31-17-15-29(33,16-18-31)25-11-9-8-10-12-25/h8-14,19-23,33H,15-18H2,1-7H3
InChIKeyRZAHEWJUOGLNCP-UHFFFAOYSA-N
MW499.74 g/mol
LogP6.93
Rot. Bonds9

About 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one

1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one (PubChem CID 21186582) has the molecular formula C29H42FNO3Si and a molecular weight of 499.74 g/mol. Its IUPAC name is 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one
PubChem CID21186582
Molecular FormulaC29H42FNO3Si
Molecular Weight499.74 g/mol
Exact Mass499.29
IUPAC Name1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C29H42FNO3Si/c1-20(2)35(21(3)4,22(5)6)34-27-14-13-24(19-26(27)30)28(32)23(7)31-17-15-29(33,16-18-31)25-11-9-8-10-12-25/h8-14,19-23,33H,15-18H2,1-7H3
InChIKeyRZAHEWJUOGLNCP-UHFFFAOYSA-N
XLogP6.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 56.93
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 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one (CID 21186582) is 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one is CC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c1)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one?
The InChIKey is RZAHEWJUOGLNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FNO3Si/c1-20(2)35(21(3)4,22(5)6)34-27-14-13-24(19-26(27)30)28(32)23(7)31-17-15-29(33,16-18-31)25-11-9-8-10-12-25/h8-14,19-23,33H,15-18H2,1-7H3.
What are the key properties of 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one?
1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one has a molecular weight of 499.74 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 21186582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).