2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H51FN2O5 — CID 138752343

About 2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 138752343) has the molecular formula C39H51FN2O5 and a molecular weight of 646.84 g/mol. Its IUPAC name is 2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 138752343
• Molecular Formula: C39H51FN2O5
• Molecular Weight: 646.84 g/mol
• Exact Mass: 646.38
• IUPAC Name: 2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(COCC2CCC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H51FN2O5/c1-26-33(36(37(43)44)47-38(2,3)4)35(42-21-19-39(5,6)20-22-42)34(32(41-26)25-45-24-28-8-7-9-28)29-12-16-31(17-13-29)46-23-18-27-10-14-30(40)15-11-27/h10-17,28,36H,7-9,18-25H2,1-6H3,(H,43,44)
• InChIKey: PZOAZVQBVVLUJZ-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.84
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 138752343) is 2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(COCC2CCC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is PZOAZVQBVVLUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51FN2O5/c1-26-33(36(37(43)44)47-38(2,3)4)35(42-21-19-39(5,6)20-22-42)34(32(41-26)25-45-24-28-8-7-9-28)29-12-16-31(17-13-29)46-23-18-27-10-14-30(40)15-11-27/h10-17,28,36H,7-9,18-25H2,1-6H3,(H,43,44).

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

2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 646.84 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 138752343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).