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

C43H47F2N3O5 — CID 138752256

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 138752256) has the molecular formula C43H47F2N3O5 and a molecular weight of 723.86 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 138752256
• Molecular Formula: C43H47F2N3O5
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.35
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(-c2ncc(Cc3ccc(F)cc3)o2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C43H47F2N3O5/c1-27-35(39(41(49)50)53-42(2,3)4)38(48-22-20-43(5,6)21-23-48)36(30-11-17-33(18-12-30)51-24-19-28-7-13-31(44)14-8-28)37(47-27)40-46-26-34(52-40)25-29-9-15-32(45)16-10-29/h7-18,26,39H,19-25H2,1-6H3,(H,49,50)
• InChIKey: AYHFVZSJMYSELF-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
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]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 138752256) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-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-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(-c2ncc(Cc3ccc(F)cc3)o2)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-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AYHFVZSJMYSELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F2N3O5/c1-27-35(39(41(49)50)53-42(2,3)4)38(48-22-20-43(5,6)21-23-48)36(30-11-17-33(18-12-30)51-24-19-28-7-13-31(44)14-8-28)37(47-27)40-46-26-34(52-40)25-29-9-15-32(45)16-10-29/h7-18,26,39H,19-25H2,1-6H3,(H,49,50).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 723.86 g/mol, XLogP of 9.77, 12 rotatable bonds, 1 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]-6-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 138752256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).