2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid

C28H33ClFN3O3 — CID 22470904

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid (PubChem CID 22470904) has the molecular formula C28H33ClFN3O3 and a molecular weight of 514.04 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
• PubChem CID: 22470904
• Molecular Formula: C28H33ClFN3O3
• Molecular Weight: 514.04 g/mol
• Exact Mass: 513.22
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCCc4ccccn4)CC3)c2c1
• InChI: InChI=1S/C28H33ClFN3O3/c1-36-21-7-8-25-22(17-21)27(23(29)19-32-25)24(30)9-10-28(18-26(34)35)11-15-33(16-12-28)14-4-6-20-5-2-3-13-31-20/h2-3,5,7-8,13,17,19,24H,4,6,9-12,14-16,18H2,1H3,(H,34,35)
• InChIKey: PTYFMEGOCSEJBA-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.04
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid (CID 22470904) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCCc4ccccn4)CC3)c2c1.

What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid?

The InChIKey is PTYFMEGOCSEJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O3/c1-36-21-7-8-25-22(17-21)27(23(29)19-32-25)24(30)9-10-28(18-26(34)35)11-15-33(16-12-28)14-4-6-20-5-2-3-13-31-20/h2-3,5,7-8,13,17,19,24H,4,6,9-12,14-16,18H2,1H3,(H,34,35).

What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid?

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid has a molecular weight of 514.04 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).