1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one

C31H46FNO3Si — CID 21186642

IUPAC1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)N2CCC(O)(c3ccc(F)cc3)CC2)cc(C)c1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H46FNO3Si/c1-20(2)37(21(3)4,22(5)6)36-30-23(7)18-26(19-24(30)8)29(34)25(9)33-16-14-31(35,15-17-33)27-10-12-28(32)13-11-27/h10-13,18-22,25,35H,14-17H2,1-9H3
InChIKeyQXDNNXPPYCIKTM-UHFFFAOYSA-N
MW527.80 g/mol
LogP7.55
Rot. Bonds9

About 1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one

1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 21186642) has the molecular formula C31H46FNO3Si and a molecular weight of 527.80 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one
PubChem CID21186642
Molecular FormulaC31H46FNO3Si
Molecular Weight527.80 g/mol
Exact Mass527.32
IUPAC Name1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)N2CCC(O)(c3ccc(F)cc3)CC2)cc(C)c1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H46FNO3Si/c1-20(2)37(21(3)4,22(5)6)36-30-23(7)18-26(19-24(30)8)29(34)25(9)33-16-14-31(35,15-17-33)27-10-12-28(32)13-11-27/h10-13,18-22,25,35H,14-17H2,1-9H3
InChIKeyQXDNNXPPYCIKTM-UHFFFAOYSA-N
XLogP7.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.80
LogP ≤ 57.55
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-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one (CID 21186642) is 1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one is Cc1cc(C(=O)C(C)N2CCC(O)(c3ccc(F)cc3)CC2)cc(C)c1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is QXDNNXPPYCIKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FNO3Si/c1-20(2)37(21(3)4,22(5)6)36-30-23(7)18-26(19-24(30)8)29(34)25(9)33-16-14-31(35,15-17-33)27-10-12-28(32)13-11-27/h10-13,18-22,25,35H,14-17H2,1-9H3.
What are the key properties of 1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 527.80 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 21186642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).