2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one

C29H41ClFNO3Si — CID 21186653

IUPAC2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
SMILESCC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H41ClFNO3Si/c1-19(2)36(20(3)4,21(5)6)35-27-13-8-23(18-26(27)31)28(33)22(7)32-16-14-29(34,15-17-32)24-9-11-25(30)12-10-24/h8-13,18-22,34H,14-17H2,1-7H3
InChIKeyGACSUHYPIGUXMP-UHFFFAOYSA-N
MW534.19 g/mol
LogP7.59
Rot. Bonds9

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

2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (PubChem CID 21186653) has the molecular formula C29H41ClFNO3Si and a molecular weight of 534.19 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
PubChem CID21186653
Molecular FormulaC29H41ClFNO3Si
Molecular Weight534.19 g/mol
Exact Mass533.25
IUPAC Name2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
SMILESCC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H41ClFNO3Si/c1-19(2)36(20(3)4,21(5)6)35-27-13-8-23(18-26(27)31)28(33)22(7)32-16-14-29(34,15-17-32)24-9-11-25(30)12-10-24/h8-13,18-22,34H,14-17H2,1-7H3
InChIKeyGACSUHYPIGUXMP-UHFFFAOYSA-N
XLogP7.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.19
LogP ≤ 57.59
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-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The IUPAC name of 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (CID 21186653) is 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is CC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
The InChIKey is GACSUHYPIGUXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClFNO3Si/c1-19(2)36(20(3)4,21(5)6)35-27-13-8-23(18-26(27)31)28(33)22(7)32-16-14-29(34,15-17-32)24-9-11-25(30)12-10-24/h8-13,18-22,34H,14-17H2,1-7H3.
What are the key properties of 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?
2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one has a molecular weight of 534.19 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is sourced from PubChem (CID 21186653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).