2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid

C30H36F3N3O4 — CID 22470683

About 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid

2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid (PubChem CID 22470683) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid
• PubChem CID: 22470683
• Molecular Formula: C30H36F3N3O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• IUPAC Name: 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(N(C)C)c(CCCC3(CC(=O)O)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C30H36F3N3O4/c1-35(2)26-19-34-25-7-6-21(39-3)17-23(25)22(26)5-4-8-30(18-28(37)38)9-11-36(12-10-30)13-14-40-27-16-20(31)15-24(32)29(27)33/h6-7,15-17,19H,4-5,8-14,18H2,1-3H3,(H,37,38)
• InChIKey: WZSPSAWFRNXOJS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid (CID 22470683) is 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(N(C)C)c(CCCC3(CC(=O)O)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid?

The InChIKey is WZSPSAWFRNXOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-35(2)26-19-34-25-7-6-21(39-3)17-23(25)22(26)5-4-8-30(18-28(37)38)9-11-36(12-10-30)13-14-40-27-16-20(31)15-24(32)29(27)33/h6-7,15-17,19H,4-5,8-14,18H2,1-3H3,(H,37,38).

What are the key properties of 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid?

2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 559.63 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).