1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine

C26H28FNO3S — CID 59177830

IUPAC1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4cccc(F)c4)CC3)cc2)cc1
InChIInChI=1S/C26H28FNO3S/c1-32(29,30)26-11-7-23(8-12-26)22-5-9-25(10-6-22)31-19-20-13-15-28(16-14-20)18-21-3-2-4-24(27)17-21/h2-12,17,20H,13-16,18-19H2,1H3
InChIKeyKNGJCMAGBRHXEE-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.19
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine

1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine (PubChem CID 59177830) has the molecular formula C26H28FNO3S and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine
PubChem CID59177830
Molecular FormulaC26H28FNO3S
Molecular Weight453.58 g/mol
Exact Mass453.18
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4cccc(F)c4)CC3)cc2)cc1
InChIInChI=1S/C26H28FNO3S/c1-32(29,30)26-11-7-23(8-12-26)22-5-9-25(10-6-22)31-19-20-13-15-28(16-14-20)18-21-3-2-4-24(27)17-21/h2-12,17,20H,13-16,18-19H2,1H3
InChIKeyKNGJCMAGBRHXEE-UHFFFAOYSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine (CID 59177830) is 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(Cc4cccc(F)c4)CC3)cc2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine?
The InChIKey is KNGJCMAGBRHXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3S/c1-32(29,30)26-11-7-23(8-12-26)22-5-9-25(10-6-22)31-19-20-13-15-28(16-14-20)18-21-3-2-4-24(27)17-21/h2-12,17,20H,13-16,18-19H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine?
1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine has a molecular weight of 453.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 59177830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).