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

C29H40Cl2FNO3Si — CID 21186611

IUPAC1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one
SMILESCC(C(=O)c1cc(Cl)c(O[Si](C(C)C)(C(C)C)C(C)C)c(Cl)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H40Cl2FNO3Si/c1-18(2)37(19(3)4,20(5)6)36-28-25(30)16-22(17-26(28)31)27(34)21(7)33-14-12-29(35,13-15-33)23-8-10-24(32)11-9-23/h8-11,16-21,35H,12-15H2,1-7H3
InChIKeyYABVFXQZZFDYHN-UHFFFAOYSA-N
MW568.63 g/mol
LogP8.24
Rot. Bonds9

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

1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 21186611) has the molecular formula C29H40Cl2FNO3Si and a molecular weight of 568.63 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one
PubChem CID21186611
Molecular FormulaC29H40Cl2FNO3Si
Molecular Weight568.63 g/mol
Exact Mass567.21
IUPAC Name1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one
SMILESCC(C(=O)c1cc(Cl)c(O[Si](C(C)C)(C(C)C)C(C)C)c(Cl)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H40Cl2FNO3Si/c1-18(2)37(19(3)4,20(5)6)36-28-25(30)16-22(17-26(28)31)27(34)21(7)33-14-12-29(35,13-15-33)23-8-10-24(32)11-9-23/h8-11,16-21,35H,12-15H2,1-7H3
InChIKeyYABVFXQZZFDYHN-UHFFFAOYSA-N
XLogP8.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 58.24
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 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one (CID 21186611) is 1-[3,5-dichloro-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-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one is CC(C(=O)c1cc(Cl)c(O[Si](C(C)C)(C(C)C)C(C)C)c(Cl)c1)N1CCC(O)(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is YABVFXQZZFDYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Cl2FNO3Si/c1-18(2)37(19(3)4,20(5)6)36-28-25(30)16-22(17-26(28)31)27(34)21(7)33-14-12-29(35,13-15-33)23-8-10-24(32)11-9-23/h8-11,16-21,35H,12-15H2,1-7H3.
What are the key properties of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 568.63 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 21186611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).