2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

C33H41F2N3O4 — CID 135216338

About 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216338) has the molecular formula C33H41F2N3O4 and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 135216338
• Molecular Formula: C33H41F2N3O4
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.31
• IUPAC Name: 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: CCC(C)(C)OC1CC(C)(C)CCN1c1c(-c2ccc(OCCc3ccc(F)cc3)c(F)n2)cnc(C)c1CC(=O)O
• InChI: InChI=1S/C33H41F2N3O4/c1-7-33(5,6)42-28-19-32(3,4)15-16-38(28)30-24(18-29(39)40)21(2)36-20-25(30)26-12-13-27(31(35)37-26)41-17-14-22-8-10-23(34)11-9-22/h8-13,20,28H,7,14-19H2,1-6H3,(H,39,40)
• InChIKey: ITMYLRILPGKFSO-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (CID 135216338) is 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is CCC(C)(C)OC1CC(C)(C)CCN1c1c(-c2ccc(OCCc3ccc(F)cc3)c(F)n2)cnc(C)c1CC(=O)O.

What is the InChIKey of 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is ITMYLRILPGKFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N3O4/c1-7-33(5,6)42-28-19-32(3,4)15-16-38(28)30-24(18-29(39)40)21(2)36-20-25(30)26-12-13-27(31(35)37-26)41-17-14-22-8-10-23(34)11-9-22/h8-13,20,28H,7,14-19H2,1-6H3,(H,39,40).

What are the key properties of 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 581.70 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,4-dimethyl-2-(2-methylbutan-2-yloxy)piperidin-1-yl]-5-[6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).