2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one

C30H44FNO3Si — CID 22225731

IUPAC2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
SMILESCc1cc(C(=O)C(C)N2CCC(O)(c3ccc(F)cc3)CC2)ccc1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H44FNO3Si/c1-20(2)36(21(3)4,22(5)6)35-28-14-9-25(19-23(28)7)29(33)24(8)32-17-15-30(34,16-18-32)26-10-12-27(31)13-11-26/h9-14,19-22,24,34H,15-18H2,1-8H3
InChIKeyIUOYOURBFXKOKH-UHFFFAOYSA-N
MW513.77 g/mol
LogP7.24
Rot. Bonds9

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

2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (PubChem CID 22225731) has the molecular formula C30H44FNO3Si and a molecular weight of 513.77 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
PubChem CID22225731
Molecular FormulaC30H44FNO3Si
Molecular Weight513.77 g/mol
Exact Mass513.31
IUPAC Name2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
SMILESCc1cc(C(=O)C(C)N2CCC(O)(c3ccc(F)cc3)CC2)ccc1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H44FNO3Si/c1-20(2)36(21(3)4,22(5)6)35-28-14-9-25(19-23(28)7)29(33)24(8)32-17-15-30(34,16-18-32)26-10-12-27(31)13-11-26/h9-14,19-22,24,34H,15-18H2,1-8H3
InChIKeyIUOYOURBFXKOKH-UHFFFAOYSA-N
XLogP7.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 57.24
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-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The IUPAC name of 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (CID 22225731) is 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is Cc1cc(C(=O)C(C)N2CCC(O)(c3ccc(F)cc3)CC2)ccc1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The InChIKey is IUOYOURBFXKOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FNO3Si/c1-20(2)36(21(3)4,22(5)6)35-28-14-9-25(19-23(28)7)29(33)24(8)32-17-15-30(34,16-18-32)26-10-12-27(31)13-11-26/h9-14,19-22,24,34H,15-18H2,1-8H3.
What are the key properties of 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one has a molecular weight of 513.77 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-methyl-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is sourced from PubChem (CID 22225731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).