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

C29H40Cl2FNO3Si — CID 18797084

IUPAC1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-2-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(c2ccc(F)cc2)CC1O
InChIInChI=1S/C29H40Cl2FNO3Si/c1-17(2)37(18(3)4,19(5)6)36-29-25(30)14-23(15-26(29)31)28(35)20(7)33-13-12-22(16-27(33)34)21-8-10-24(32)11-9-21/h8-11,14-15,17-20,22,27,34H,12-13,16H2,1-7H3
InChIKeyIPRGARPZGMHOSL-UHFFFAOYSA-N
MW568.63 g/mol
LogP8.46
Rot. Bonds9

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

1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-2-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 18797084) 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)-2-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-2-hydroxypiperidin-1-yl]propan-1-one
PubChem CID18797084
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)-2-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(c2ccc(F)cc2)CC1O
InChIInChI=1S/C29H40Cl2FNO3Si/c1-17(2)37(18(3)4,19(5)6)36-29-25(30)14-23(15-26(29)31)28(35)20(7)33-13-12-22(16-27(33)34)21-8-10-24(32)11-9-21/h8-11,14-15,17-20,22,27,34H,12-13,16H2,1-7H3
InChIKeyIPRGARPZGMHOSL-UHFFFAOYSA-N
XLogP8.46
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 ≤ 58.46
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)-2-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-2-hydroxypiperidin-1-yl]propan-1-one (CID 18797084) is 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-2-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)-2-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-2-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(c2ccc(F)cc2)CC1O.
What is the InChIKey of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-2-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is IPRGARPZGMHOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Cl2FNO3Si/c1-17(2)37(18(3)4,19(5)6)36-29-25(30)14-23(15-26(29)31)28(35)20(7)33-13-12-22(16-27(33)34)21-8-10-24(32)11-9-21/h8-11,14-15,17-20,22,27,34H,12-13,16H2,1-7H3.
What are the key properties of 1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-2-hydroxypiperidin-1-yl]propan-1-one?
1-[3,5-dichloro-4-tri(propan-2-yl)silyloxyphenyl]-2-[4-(4-fluorophenyl)-2-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 568.63 g/mol, XLogP of 8.46, 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)-2-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 18797084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).