6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C29H33F3N4O5S — CID 67384390

IUPAC6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C29H33F3N4O5S/c1-34(2)42(39,40)22-6-7-25-23(17-22)26(28(37)38)24(27(33-25)19-4-3-5-20(16-19)29(30,31)32)18-35-10-8-21(9-11-35)36-12-14-41-15-13-36/h3-7,16-17,21H,8-15,18H2,1-2H3,(H,37,38)
InChIKeyZPVUDAUJQSHXKH-UHFFFAOYSA-N
MW606.67 g/mol
LogP4.17
Rot. Bonds7

About 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67384390) has the molecular formula C29H33F3N4O5S and a molecular weight of 606.67 g/mol. Its IUPAC name is 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID67384390
Molecular FormulaC29H33F3N4O5S
Molecular Weight606.67 g/mol
Exact Mass606.21
IUPAC Name6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C29H33F3N4O5S/c1-34(2)42(39,40)22-6-7-25-23(17-22)26(28(37)38)24(27(33-25)19-4-3-5-20(16-19)29(30,31)32)18-35-10-8-21(9-11-35)36-12-14-41-15-13-36/h3-7,16-17,21H,8-15,18H2,1-2H3,(H,37,38)
InChIKeyZPVUDAUJQSHXKH-UHFFFAOYSA-N
XLogP4.17
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67384390) is 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is CN(C)S(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c2c1.
What is the InChIKey of 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is ZPVUDAUJQSHXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O5S/c1-34(2)42(39,40)22-6-7-25-23(17-22)26(28(37)38)24(27(33-25)19-4-3-5-20(16-19)29(30,31)32)18-35-10-8-21(9-11-35)36-12-14-41-15-13-36/h3-7,16-17,21H,8-15,18H2,1-2H3,(H,37,38).
What are the key properties of 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 606.67 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylsulfamoyl)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67384390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).