3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one

C23H28FNO2 — CID 86816105

IUPAC3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(O)(Cc3cccc(F)c3)CC2)c(C)c1
InChIInChI=1S/C23H28FNO2/c1-17-6-7-20(18(2)14-17)8-9-22(26)25-12-10-23(27,11-13-25)16-19-4-3-5-21(24)15-19/h3-7,14-15,27H,8-13,16H2,1-2H3
InChIKeyUAJXPHQWOLELMB-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.97
Rot. Bonds5

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

3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 86816105) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one
PubChem CID86816105
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(O)(Cc3cccc(F)c3)CC2)c(C)c1
InChIInChI=1S/C23H28FNO2/c1-17-6-7-20(18(2)14-17)8-9-22(26)25-12-10-23(27,11-13-25)16-19-4-3-5-21(24)15-19/h3-7,14-15,27H,8-13,16H2,1-2H3
InChIKeyUAJXPHQWOLELMB-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one (CID 86816105) is 3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCC(O)(Cc3cccc(F)c3)CC2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is UAJXPHQWOLELMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-17-6-7-20(18(2)14-17)8-9-22(26)25-12-10-23(27,11-13-25)16-19-4-3-5-21(24)15-19/h3-7,14-15,27H,8-13,16H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one?
3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 369.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 86816105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).