2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid

C29H32F4N2O4 — CID 22469544

About 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid (PubChem CID 22469544) has the molecular formula C29H32F4N2O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
• PubChem CID: 22469544
• Molecular Formula: C29H32F4N2O4
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(F)c(C(O)CCC3(CC(=O)O)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H32F4N2O4/c1-39-19-4-5-24-20(15-19)27(23(32)17-34-24)25(36)6-7-29(16-26(37)38)8-11-35(12-9-29)10-2-3-18-13-21(30)28(33)22(31)14-18/h4-5,13-15,17,25,36H,2-3,6-12,16H2,1H3,(H,37,38)
• InChIKey: JDNBJQDCFYFIJU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid (CID 22469544) is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(F)c(C(O)CCC3(CC(=O)O)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is JDNBJQDCFYFIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N2O4/c1-39-19-4-5-24-20(15-19)27(23(32)17-34-24)25(36)6-7-29(16-26(37)38)8-11-35(12-9-29)10-2-3-18-13-21(30)28(33)22(31)14-18/h4-5,13-15,17,25,36H,2-3,6-12,16H2,1H3,(H,37,38).

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

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid has a molecular weight of 548.58 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22469544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).