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

C35H45FN2O4 — CID 134607717

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)-1-hydroxypropyl]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)-1-hydroxypropyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134607717) has the molecular formula C35H45FN2O4 and a molecular weight of 576.75 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)-1-hydroxypropyl]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)-1-hydroxypropyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134607717
• Molecular Formula: C35H45FN2O4
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.34
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)-1-hydroxypropyl]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(C(O)CCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C35H45FN2O4/c1-22-29(26-13-11-25(12-14-26)28(39)17-10-24-8-15-27(36)16-9-24)31(38-20-18-35(6,7)19-21-38)30(23(2)37-22)32(33(40)41)42-34(3,4)5/h8-9,11-16,28,32,39H,10,17-21H2,1-7H3,(H,40,41)
• InChIKey: JONOSEYUOJZXGM-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 82.89 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	576.75
LogP ≤ 5	7.74
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-[4-[3-(4-fluorophenyl)-1-hydroxypropyl]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)-1-hydroxypropyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134607717) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)-1-hydroxypropyl]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)-1-hydroxypropyl]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)-1-hydroxypropyl]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(C(O)CCc2ccc(F)cc2)cc1.

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

The InChIKey is JONOSEYUOJZXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN2O4/c1-22-29(26-13-11-25(12-14-26)28(39)17-10-24-8-15-27(36)16-9-24)31(38-20-18-35(6,7)19-21-38)30(23(2)37-22)32(33(40)41)42-34(3,4)5/h8-9,11-16,28,32,39H,10,17-21H2,1-7H3,(H,40,41).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)-1-hydroxypropyl]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)-1-hydroxypropyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 576.75 g/mol, XLogP of 7.74, 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-[4-[3-(4-fluorophenyl)-1-hydroxypropyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134607717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).