2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

C30H33F2N3O3 — CID 146281983

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 146281983) has the molecular formula C30H33F2N3O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 146281983
• Molecular Formula: C30H33F2N3O3
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1ncc(-c2cnc(OC3CCC3c3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C30H33F2N3O3/c1-18-23(15-27(36)37)28(35-12-10-30(2,3)11-13-35)24(17-33-18)20-14-25(32)29(34-16-20)38-26-9-8-22(26)19-4-6-21(31)7-5-19/h4-7,14,16-17,22,26H,8-13,15H2,1-3H3,(H,36,37)
• InChIKey: OPOYAEOMAMBNNN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (CID 146281983) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2cnc(OC3CCC3c3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is OPOYAEOMAMBNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O3/c1-18-23(15-27(36)37)28(35-12-10-30(2,3)11-13-35)24(17-33-18)20-14-25(32)29(34-16-20)38-26-9-8-22(26)19-4-6-21(31)7-5-19/h4-7,14,16-17,22,26H,8-13,15H2,1-3H3,(H,36,37).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 521.61 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)cyclobutyl]oxy-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 146281983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).