ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate

C29H33F3N4O4S — CID 154674773

About ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate

ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate (PubChem CID 154674773) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate
• PubChem CID: 154674773
• Molecular Formula: C29H33F3N4O4S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.22
• IUPAC Name: ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate
• SMILES: CCOC(=O)C(C)(C)C1CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C)n3)n2)CC1
• InChI: InChI=1S/C29H33F3N4O4S/c1-5-40-27(37)28(3,4)20-15-17-36(18-16-20)24-11-8-12-25(34-24)41(38,39)35-23-14-13-22(29(30,31)32)26(33-23)21-10-7-6-9-19(21)2/h6-14,20H,5,15-18H2,1-4H3,(H,33,35)
• InChIKey: AFKYYTSEWCFTFL-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate?

The IUPAC name of ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate (CID 154674773) is ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate.

What is the SMILES notation for ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate?

The canonical SMILES for ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate is CCOC(=O)C(C)(C)C1CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C)n3)n2)CC1.

What is the InChIKey of ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate?

The InChIKey is AFKYYTSEWCFTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-5-40-27(37)28(3,4)20-15-17-36(18-16-20)24-11-8-12-25(34-24)41(38,39)35-23-14-13-22(29(30,31)32)26(33-23)21-10-7-6-9-19(21)2/h6-14,20H,5,15-18H2,1-4H3,(H,33,35).

What are the key properties of ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate?

ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate has a molecular weight of 590.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 154674773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).