2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C38H51FN2O6 — CID 145258067

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 145258067) has the molecular formula C38H51FN2O6 and a molecular weight of 650.83 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 145258067
• Molecular Formula: C38H51FN2O6
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.37
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.Cc1nc(COCC2COC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C34H41FN2O5.C4H10O/c1-23-29(18-31(38)39)33(37-15-13-34(2,3)14-16-37)32(30(36-23)22-41-21-25-19-40-20-25)26-6-10-28(11-7-26)42-17-12-24-4-8-27(35)9-5-24;1-4(2,3)5/h4-11,25H,12-22H2,1-3H3,(H,38,39);5H,1-3H3
• InChIKey: UYUUQCJHHRFKPW-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 101.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 145258067) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1nc(COCC2COC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

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

The InChIKey is UYUUQCJHHRFKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O5.C4H10O/c1-23-29(18-31(38)39)33(37-15-13-34(2,3)14-16-37)32(30(36-23)22-41-21-25-19-40-20-25)26-6-10-28(11-7-26)42-17-12-24-4-8-27(35)9-5-24;1-4(2,3)5/h4-11,25H,12-22H2,1-3H3,(H,38,39);5H,1-3H3.

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 650.83 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145258067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).