1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid

C28H31F3N2O4 — CID 22470522

About 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid

1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid (PubChem CID 22470522) has the molecular formula C28H31F3N2O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
• PubChem CID: 22470522
• Molecular Formula: C28H31F3N2O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.22
• IUPAC Name: 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CF)c(CCCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H31F3N2O4/c1-36-22-4-5-26-25(16-22)24(19(17-29)18-32-26)3-2-6-28(27(34)35)7-9-33(10-8-28)11-12-37-23-14-20(30)13-21(31)15-23/h4-5,13-16,18H,2-3,6-12,17H2,1H3,(H,34,35)
• InChIKey: QRIGZHNIZWYEMJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid (CID 22470522) is 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CF)c(CCCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.

What is the InChIKey of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?

The InChIKey is QRIGZHNIZWYEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O4/c1-36-22-4-5-26-25(16-22)24(19(17-29)18-32-26)3-2-6-28(27(34)35)7-9-33(10-8-28)11-12-37-23-14-20(30)13-21(31)15-23/h4-5,13-16,18H,2-3,6-12,17H2,1H3,(H,34,35).

What are the key properties of 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid?

1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid has a molecular weight of 516.56 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22470522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).