(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid

C24H22F4N4O4S — CID 134306444

IUPAC(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C24H22F4N4O4S/c1-14-7-8-16(25)12-17(14)22-18(24(26,27)28)9-10-19(29-22)31-37(35,36)21-6-2-5-20(30-21)32-11-3-4-15(13-32)23(33)34/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,29,31)(H,33,34)/t15-/m1/s1
InChIKeyAZIRGCFBXLPPGM-OAHLLOKOSA-N
MW538.52 g/mol
LogP4.71
Rot. Bonds6

About (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid

(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 134306444) has the molecular formula C24H22F4N4O4S and a molecular weight of 538.52 g/mol. Its IUPAC name is (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID134306444
Molecular FormulaC24H22F4N4O4S
Molecular Weight538.52 g/mol
Exact Mass538.13
IUPAC Name(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C24H22F4N4O4S/c1-14-7-8-16(25)12-17(14)22-18(24(26,27)28)9-10-19(29-22)31-37(35,36)21-6-2-5-20(30-21)32-11-3-4-15(13-32)23(33)34/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,29,31)(H,33,34)/t15-/m1/s1
InChIKeyAZIRGCFBXLPPGM-OAHLLOKOSA-N
XLogP4.71
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (CID 134306444) is (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is Cc1ccc(F)cc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@@H](C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is AZIRGCFBXLPPGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22F4N4O4S/c1-14-7-8-16(25)12-17(14)22-18(24(26,27)28)9-10-19(29-22)31-37(35,36)21-6-2-5-20(30-21)32-11-3-4-15(13-32)23(33)34/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,29,31)(H,33,34)/t15-/m1/s1.
What are the key properties of (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 538.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134306444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).