6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C24H21F3N2O5S — CID 67417144

IUPAC6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(=O)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C24H21F3N2O5S/c1-35(33,34)17-5-6-20-18(12-17)21(23(31)32)19(13-29-9-7-16(30)8-10-29)22(28-20)14-3-2-4-15(11-14)24(25,26)27/h2-6,11-12H,7-10,13H2,1H3,(H,31,32)
InChIKeyLFRSIQNDKNDARL-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.19
Rot. Bonds5

About 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67417144) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID67417144
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(=O)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C24H21F3N2O5S/c1-35(33,34)17-5-6-20-18(12-17)21(23(31)32)19(13-29-9-7-16(30)8-10-29)22(28-20)14-3-2-4-15(11-14)24(25,26)27/h2-6,11-12H,7-10,13H2,1H3,(H,31,32)
InChIKeyLFRSIQNDKNDARL-UHFFFAOYSA-N
XLogP4.19
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67417144) is 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(=O)CC3)c(C(=O)O)c2c1.
What is the InChIKey of 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is LFRSIQNDKNDARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c1-35(33,34)17-5-6-20-18(12-17)21(23(31)32)19(13-29-9-7-16(30)8-10-29)22(28-20)14-3-2-4-15(11-14)24(25,26)27/h2-6,11-12H,7-10,13H2,1H3,(H,31,32).
What are the key properties of 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 506.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3-[(4-oxopiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67417144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).