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

C24H23F3N4O4S — CID 134306395

IUPAC(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O4S/c1-15-6-2-3-8-17(15)22-18(24(25,26)27)11-12-19(28-22)30-36(34,35)21-10-4-9-20(29-21)31-13-5-7-16(14-31)23(32)33/h2-4,6,8-12,16H,5,7,13-14H2,1H3,(H,28,30)(H,32,33)/t16-/m0/s1
InChIKeyITOQMVBCDBCZBG-INIZCTEOSA-N
MW520.53 g/mol
LogP4.57
Rot. Bonds6

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

(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 134306395) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID134306395
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Name(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O4S/c1-15-6-2-3-8-17(15)22-18(24(25,26)27)11-12-19(28-22)30-36(34,35)21-10-4-9-20(29-21)31-13-5-7-16(14-31)23(32)33/h2-4,6,8-12,16H,5,7,13-14H2,1H3,(H,28,30)(H,32,33)/t16-/m0/s1
InChIKeyITOQMVBCDBCZBG-INIZCTEOSA-N
XLogP4.57
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (CID 134306395) is (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is ITOQMVBCDBCZBG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c1-15-6-2-3-8-17(15)22-18(24(25,26)27)11-12-19(28-22)30-36(34,35)21-10-4-9-20(29-21)31-13-5-7-16(14-31)23(32)33/h2-4,6,8-12,16H,5,7,13-14H2,1H3,(H,28,30)(H,32,33)/t16-/m0/s1.
What are the key properties of (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?
(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 520.53 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134306395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).