2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C26H35FN2O3 — CID 70174251

About 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70174251) has the molecular formula C26H35FN2O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70174251
• Molecular Formula: C26H35FN2O3
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.26
• IUPAC Name: 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCC4CCC4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C26H35FN2O3/c1-32-21-6-8-25-23(16-21)22(9-12-28-25)24(27)7-5-19-11-14-29(13-10-18-3-2-4-18)17-20(19)15-26(30)31/h6,8-9,12,16,18-20,24H,2-5,7,10-11,13-15,17H2,1H3,(H,30,31)/t19-,20+,24?/m1/s1
• InChIKey: ABNMXISUJGPWQB-HVUWCZLESA-N
• XLogP: 5.64
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70174251) is 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCC4CCC4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is ABNMXISUJGPWQB-HVUWCZLESA-N. The full InChI is InChI=1S/C26H35FN2O3/c1-32-21-6-8-25-23(16-21)22(9-12-28-25)24(27)7-5-19-11-14-29(13-10-18-3-2-4-18)17-20(19)15-26(30)31/h6,8-9,12,16,18-20,24H,2-5,7,10-11,13-15,17H2,1H3,(H,30,31)/t19-,20+,24?/m1/s1.

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

2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 442.58 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-(2-cyclobutylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).