2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H40F2N2O5 — CID 135206588

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206588) has the molecular formula C33H40F2N2O5 and a molecular weight of 582.69 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206588
• Molecular Formula: C33H40F2N2O5
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.29
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1[nH]c(=O)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H40F2N2O5/c1-20-26(29(31(39)40)42-32(2,3)4)28(37-16-14-33(5,6)15-17-37)27(30(38)36-20)22-9-12-25(24(35)19-22)41-18-13-21-7-10-23(34)11-8-21/h7-12,19,29H,13-18H2,1-6H3,(H,36,38)(H,39,40)
• InChIKey: HKQUEVBDZRYDJC-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206588) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1[nH]c(=O)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is HKQUEVBDZRYDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N2O5/c1-20-26(29(31(39)40)42-32(2,3)4)28(37-16-14-33(5,6)15-17-37)27(30(38)36-20)22-9-12-25(24(35)19-22)41-18-13-21-7-10-23(34)11-8-21/h7-12,19,29H,13-18H2,1-6H3,(H,36,38)(H,39,40).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 582.69 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 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-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-oxo-1H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).