4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid

C23H22F3N5O4S — CID 134306512

IUPAC4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)O)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O4S/c1-15-5-2-3-6-16(15)21-17(23(24,25)26)9-10-18(27-21)29-36(34,35)20-8-4-7-19(28-20)30-11-13-31(14-12-30)22(32)33/h2-10H,11-14H2,1H3,(H,27,29)(H,32,33)
InChIKeyUBKZFBKUWVUKCU-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.07
Rot. Bonds5

About 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 134306512) has the molecular formula C23H22F3N5O4S and a molecular weight of 521.52 g/mol. Its IUPAC name is 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID134306512
Molecular FormulaC23H22F3N5O4S
Molecular Weight521.52 g/mol
Exact Mass521.13
IUPAC Name4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)O)CC3)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O4S/c1-15-5-2-3-6-16(15)21-17(23(24,25)26)9-10-18(27-21)29-36(34,35)20-8-4-7-19(28-20)30-11-13-31(14-12-30)22(32)33/h2-10H,11-14H2,1H3,(H,27,29)(H,32,33)
InChIKeyUBKZFBKUWVUKCU-UHFFFAOYSA-N
XLogP4.07
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 134306512) is 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCN(C(=O)O)CC3)n2)ccc1C(F)(F)F.
What is the InChIKey of 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is UBKZFBKUWVUKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4S/c1-15-5-2-3-6-16(15)21-17(23(24,25)26)9-10-18(27-21)29-36(34,35)20-8-4-7-19(28-20)30-11-13-31(14-12-30)22(32)33/h2-10H,11-14H2,1H3,(H,27,29)(H,32,33).
What are the key properties of 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 521.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134306512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).