4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid

C20H22FNO5S — CID 22127928

IUPAC4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO5S/c1-28(25,26)17-8-2-14(3-9-17)13-27-19-12-22(20(23)24)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,23,24)
InChIKeyYMCJXINTWKLCSD-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.28
Rot. Bonds5

About 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid

4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid (PubChem CID 22127928) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid
PubChem CID22127928
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO5S/c1-28(25,26)17-8-2-14(3-9-17)13-27-19-12-22(20(23)24)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,23,24)
InChIKeyYMCJXINTWKLCSD-UHFFFAOYSA-N
XLogP3.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid (CID 22127928) is 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid?
The InChIKey is YMCJXINTWKLCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-28(25,26)17-8-2-14(3-9-17)13-27-19-12-22(20(23)24)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,23,24).
What are the key properties of 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid?
4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid has a molecular weight of 407.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 22127928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).