2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid

C25H25F3N4O4S — CID 154674707

IUPAC2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](CC(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H25F3N4O4S/c1-16-6-2-3-8-18(16)24-19(25(26,27)28)11-12-20(29-24)31-37(35,36)22-10-4-9-21(30-22)32-13-5-7-17(15-32)14-23(33)34/h2-4,6,8-12,17H,5,7,13-15H2,1H3,(H,29,31)(H,33,34)/t17-/m1/s1
InChIKeyZBYCSDICTWCSON-QGZVFWFLSA-N
MW534.56 g/mol
LogP4.96
Rot. Bonds7

About 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 154674707) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID154674707
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Name2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](CC(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H25F3N4O4S/c1-16-6-2-3-8-18(16)24-19(25(26,27)28)11-12-20(29-24)31-37(35,36)22-10-4-9-21(30-22)32-13-5-7-17(15-32)14-23(33)34/h2-4,6,8-12,17H,5,7,13-15H2,1H3,(H,29,31)(H,33,34)/t17-/m1/s1
InChIKeyZBYCSDICTWCSON-QGZVFWFLSA-N
XLogP4.96
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 154674707) is 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CCC[C@H](CC(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is ZBYCSDICTWCSON-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-16-6-2-3-8-18(16)24-19(25(26,27)28)11-12-20(29-24)31-37(35,36)22-10-4-9-21(30-22)32-13-5-7-17(15-32)14-23(33)34/h2-4,6,8-12,17H,5,7,13-15H2,1H3,(H,29,31)(H,33,34)/t17-/m1/s1.
What are the key properties of 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 534.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 154674707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).