2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid

C29H33F3N2O4S — CID 70175012

About 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 70175012) has the molecular formula C29H33F3N2O4S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid
• PubChem CID: 70175012
• Molecular Formula: C29H33F3N2O4S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.21
• IUPAC Name: 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCSc4cccc(C(F)(F)F)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H33F3N2O4S/c1-38-22-6-7-26-25(17-22)24(9-11-33-26)27(35)8-5-19-10-12-34(18-20(19)15-28(36)37)13-14-39-23-4-2-3-21(16-23)29(30,31)32/h2-4,6-7,9,11,16-17,19-20,27,35H,5,8,10,12-15,18H2,1H3,(H,36,37)/t19?,20-,27?/m0/s1
• InChIKey: JLFHLJKDKSXDAG-UZAYYHTJSA-N
• XLogP: 6.28
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid (CID 70175012) is 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(O)CCC3CCN(CCSc4cccc(C(F)(F)F)c4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid?

The InChIKey is JLFHLJKDKSXDAG-UZAYYHTJSA-N. The full InChI is InChI=1S/C29H33F3N2O4S/c1-38-22-6-7-26-25(17-22)24(9-11-33-26)27(35)8-5-19-10-12-34(18-20(19)15-28(36)37)13-14-39-23-4-2-3-21(16-23)29(30,31)32/h2-4,6-7,9,11,16-17,19-20,27,35H,5,8,10,12-15,18H2,1H3,(H,36,37)/t19?,20-,27?/m0/s1.

What are the key properties of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 562.65 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).