7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C32H38F3N3O5S — CID 67384005

About 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67384005) has the molecular formula C32H38F3N3O5S and a molecular weight of 633.73 g/mol. Its IUPAC name is 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
• PubChem CID: 67384005
• Molecular Formula: C32H38F3N3O5S
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.25
• IUPAC Name: 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
• SMILES: CCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)O)c2cc1S(=O)(=O)CC
• InChI: InChI=1S/C32H38F3N3O5S/c1-3-43-27-19-26-24(18-28(27)44(41,42)4-2)29(31(39)40)25(30(36-26)21-9-8-10-22(17-21)32(33,34)35)20-37-15-11-23(12-16-37)38-13-6-5-7-14-38/h8-10,17-19,23H,3-7,11-16,20H2,1-2H3,(H,39,40)
• InChIKey: GRRKBTYRQHONCI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67384005) is 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is CCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)O)c2cc1S(=O)(=O)CC.

What is the InChIKey of 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

The InChIKey is GRRKBTYRQHONCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O5S/c1-3-43-27-19-26-24(18-28(27)44(41,42)4-2)29(31(39)40)25(30(36-26)21-9-8-10-22(17-21)32(33,34)35)20-37-15-11-23(12-16-37)38-13-6-5-7-14-38/h8-10,17-19,23H,3-7,11-16,20H2,1-2H3,(H,39,40).

What are the key properties of 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 633.73 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67384005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).