3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

C25H25F3N4O4S — CID 134306409

IUPAC3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(NC3CCCC(C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H25F3N4O4S/c1-15-6-2-3-9-18(15)23-19(25(26,27)28)12-13-21(31-23)32-37(35,36)22-11-5-10-20(30-22)29-17-8-4-7-16(14-17)24(33)34/h2-3,5-6,9-13,16-17H,4,7-8,14H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyRLKXRSGTPYUDFL-UHFFFAOYSA-N
MW534.56 g/mol
LogP5.33
Rot. Bonds7

About 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 134306409) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
PubChem CID134306409
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Name3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(NC3CCCC(C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H25F3N4O4S/c1-15-6-2-3-9-18(15)23-19(25(26,27)28)12-13-21(31-23)32-37(35,36)22-11-5-10-20(30-22)29-17-8-4-7-16(14-17)24(33)34/h2-3,5-6,9-13,16-17H,4,7-8,14H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyRLKXRSGTPYUDFL-UHFFFAOYSA-N
XLogP5.33
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 134306409) is 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(NC3CCCC(C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is RLKXRSGTPYUDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-15-6-2-3-9-18(15)23-19(25(26,27)28)12-13-21(31-23)32-37(35,36)22-11-5-10-20(30-22)29-17-8-4-7-16(14-17)24(33)34/h2-3,5-6,9-13,16-17H,4,7-8,14H2,1H3,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 534.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134306409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).