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

C29H33ClFN3O4 — CID 146282093

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

2-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (PubChem CID 146282093) has the molecular formula C29H33ClFN3O4 and a molecular weight of 542.05 g/mol. Its IUPAC name is 2-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 146282093
• Molecular Formula: C29H33ClFN3O4
• Molecular Weight: 542.05 g/mol
• Exact Mass: 541.21
• IUPAC Name: 2-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1cc(Cl)ccc1OCCOc1ncc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)cc1F
• InChI: InChI=1S/C29H33ClFN3O4/c1-18-13-21(30)5-6-25(18)37-11-12-38-28-24(31)14-20(16-33-28)23-17-32-19(2)22(15-26(35)36)27(23)34-9-7-29(3,4)8-10-34/h5-6,13-14,16-17H,7-12,15H2,1-4H3,(H,35,36)
• InChIKey: SJEFEAYVTBEGMN-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.05
LogP ≤ 5	6.26
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-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid (CID 146282093) is 2-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is Cc1cc(Cl)ccc1OCCOc1ncc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)cc1F.

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

The InChIKey is SJEFEAYVTBEGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O4/c1-18-13-21(30)5-6-25(18)37-11-12-38-28-24(31)14-20(16-33-28)23-17-32-19(2)22(15-26(35)36)27(23)34-9-7-29(3,4)8-10-34/h5-6,13-14,16-17H,7-12,15H2,1-4H3,(H,35,36).

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

2-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 542.05 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-[2-(4-chloro-2-methylphenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 146282093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).