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

C35H45FN2O3 — CID 134607722

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134607722) has the molecular formula C35H45FN2O3 and a molecular weight of 560.75 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134607722
• Molecular Formula: C35H45FN2O3
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.34
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(CCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H45FN2O3/c1-23-29(27-15-11-25(12-16-27)9-8-10-26-13-17-28(36)18-14-26)31(38-21-19-35(6,7)20-22-38)30(24(2)37-23)32(33(39)40)41-34(3,4)5/h11-18,32H,8-10,19-22H2,1-7H3,(H,39,40)
• InChIKey: JEHUQZDEHGNIDE-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134607722) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(CCCc2ccc(F)cc2)cc1.

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

The InChIKey is JEHUQZDEHGNIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN2O3/c1-23-29(27-15-11-25(12-16-27)9-8-10-26-13-17-28(36)18-14-26)31(38-21-19-35(6,7)20-22-38)30(24(2)37-23)32(33(39)40)41-34(3,4)5/h11-18,32H,8-10,19-22H2,1-7H3,(H,39,40).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 560.75 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134607722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).