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

C29H27F5N2O3 — CID 22471207

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

2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid (PubChem CID 22471207) has the molecular formula C29H27F5N2O3 and a molecular weight of 546.54 g/mol. Its IUPAC name is 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid
• PubChem CID: 22471207
• Molecular Formula: C29H27F5N2O3
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(F)c(C(F)CCC3(CC(=O)O)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H27F5N2O3/c1-39-19-4-5-25-20(15-19)27(24(33)17-35-25)21(30)6-7-29(16-26(37)38)8-11-36(12-9-29)10-2-3-18-13-22(31)28(34)23(32)14-18/h4-5,13-15,17,21H,6-12,16H2,1H3,(H,37,38)
• InChIKey: HGYCPQYYFMSKHW-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid (CID 22471207) is 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(F)c(C(F)CCC3(CC(=O)O)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is HGYCPQYYFMSKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O3/c1-39-19-4-5-25-20(15-19)27(24(33)17-35-25)21(30)6-7-29(16-26(37)38)8-11-36(12-9-29)10-2-3-18-13-22(31)28(34)23(32)14-18/h4-5,13-15,17,21H,6-12,16H2,1H3,(H,37,38).

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

2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid has a molecular weight of 546.54 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22471207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).