2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

C29H34FN3O4 — CID 146282137

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 146282137) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 146282137
• Molecular Formula: C29H34FN3O4
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.25
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1ccc(OCCOc2ccc(-c3cnc(C)c(CC(=O)O)c3N3CCC(C)(C)CC3)cn2)cc1F
• InChI: InChI=1S/C29H34FN3O4/c1-19-5-7-22(15-25(19)30)36-13-14-37-26-8-6-21(17-32-26)24-18-31-20(2)23(16-27(34)35)28(24)33-11-9-29(3,4)10-12-33/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,34,35)
• InChIKey: JGLXTCOIEPOPAG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (CID 146282137) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is Cc1ccc(OCCOc2ccc(-c3cnc(C)c(CC(=O)O)c3N3CCC(C)(C)CC3)cn2)cc1F.

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

The InChIKey is JGLXTCOIEPOPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-19-5-7-22(15-25(19)30)36-13-14-37-26-8-6-21(17-32-26)24-18-31-20(2)23(16-27(34)35)28(24)33-11-9-29(3,4)10-12-33/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,34,35).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 507.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 146282137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).