2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid

C30H36F2N2O3 — CID 22471620

About 2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid

2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid (PubChem CID 22471620) has the molecular formula C30H36F2N2O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid
• PubChem CID: 22471620
• Molecular Formula: C30H36F2N2O3
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CF)c(C(F)CCC3(CC(=O)O)CCN(CCCc4ccccc4)CC3)c2c1
• InChI: InChI=1S/C30H36F2N2O3/c1-37-24-9-10-27-25(18-24)29(23(20-31)21-33-27)26(32)11-12-30(19-28(35)36)13-16-34(17-14-30)15-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-10,18,21,26H,5,8,11-17,19-20H2,1H3,(H,35,36)
• InChIKey: HWPDKWRNSDHDMB-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid (CID 22471620) is 2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(CF)c(C(F)CCC3(CC(=O)O)CCN(CCCc4ccccc4)CC3)c2c1.

What is the InChIKey of 2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid?

The InChIKey is HWPDKWRNSDHDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O3/c1-37-24-9-10-27-25(18-24)29(23(20-31)21-33-27)26(32)11-12-30(19-28(35)36)13-16-34(17-14-30)15-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-10,18,21,26H,5,8,11-17,19-20H2,1H3,(H,35,36).

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

2-[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid has a molecular weight of 510.63 g/mol, XLogP of 6.69, 12 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-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22471620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).