2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid

C19H23FN4O4S — CID 53214947

IUPAC2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)c(N2CCCCC2)n1
InChIInChI=1S/C19H23FN4O4S/c1-29(27,28)24(12-14-5-7-15(20)8-6-14)13-17-21-11-16(19(25)26)18(22-17)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12-13H2,1H3,(H,25,26)
InChIKeyGPQJKAPHHAFASY-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.27
Rot. Bonds7

About 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid

2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 53214947) has the molecular formula C19H23FN4O4S and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID53214947
Molecular FormulaC19H23FN4O4S
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)c(N2CCCCC2)n1
InChIInChI=1S/C19H23FN4O4S/c1-29(27,28)24(12-14-5-7-15(20)8-6-14)13-17-21-11-16(19(25)26)18(22-17)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12-13H2,1H3,(H,25,26)
InChIKeyGPQJKAPHHAFASY-UHFFFAOYSA-N
XLogP2.27
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid (CID 53214947) is 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid is CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)c(N2CCCCC2)n1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is GPQJKAPHHAFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S/c1-29(27,28)24(12-14-5-7-15(20)8-6-14)13-17-21-11-16(19(25)26)18(22-17)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12-13H2,1H3,(H,25,26).
What are the key properties of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).