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

C30H35F3N2O3S — CID 70173937

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

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid (PubChem CID 70173937) has the molecular formula C30H35F3N2O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
• PubChem CID: 70173937
• Molecular Formula: C30H35F3N2O3S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CCCSc4cccc(C(F)(F)F)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C30H35F3N2O3S/c1-38-25-9-10-28-27(19-25)22(11-13-34-28)6-2-5-21-12-15-35(20-23(21)17-29(36)37)14-4-16-39-26-8-3-7-24(18-26)30(31,32)33/h3,7-11,13,18-19,21,23H,2,4-6,12,14-17,20H2,1H3,(H,36,37)/t21-,23+/m1/s1
• InChIKey: WVOIAEJUJITBOC-GGAORHGYSA-N
• XLogP: 7.18
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid (CID 70173937) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCCSc4cccc(C(F)(F)F)c4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is WVOIAEJUJITBOC-GGAORHGYSA-N. The full InChI is InChI=1S/C30H35F3N2O3S/c1-38-25-9-10-28-27(19-25)22(11-13-34-28)6-2-5-21-12-15-35(20-23(21)17-29(36)37)14-4-16-39-26-8-3-7-24(18-26)30(31,32)33/h3,7-11,13,18-19,21,23H,2,4-6,12,14-17,20H2,1H3,(H,36,37)/t21-,23+/m1/s1.

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

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid has a molecular weight of 560.68 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70173937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).