2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid

C31H34F2N2O6 — CID 90343951

About 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid

2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid (PubChem CID 90343951) has the molecular formula C31H34F2N2O6 and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
• PubChem CID: 90343951
• Molecular Formula: C31H34F2N2O6
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.24
• IUPAC Name: 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
• SMILES: CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(C)C(=O)O)cc3)cc(Oc3ccc(F)cc3F)c2)CC1
• InChI: InChI=1S/C31H34F2N2O6/c1-19(2)18-31(39)10-12-35(13-11-31)30(38)34-23-15-25(40-24-7-4-21(5-8-24)20(3)29(36)37)17-26(16-23)41-28-9-6-22(32)14-27(28)33/h4-9,14-17,19-20,39H,10-13,18H2,1-3H3,(H,34,38)(H,36,37)
• InChIKey: PDJRTSXPNNRUGB-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid?

The IUPAC name of 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid (CID 90343951) is 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid is CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(C)C(=O)O)cc3)cc(Oc3ccc(F)cc3F)c2)CC1.

What is the InChIKey of 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid?

The InChIKey is PDJRTSXPNNRUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2O6/c1-19(2)18-31(39)10-12-35(13-11-31)30(38)34-23-15-25(40-24-7-4-21(5-8-24)20(3)29(36)37)17-26(16-23)41-28-9-6-22(32)14-27(28)33/h4-9,14-17,19-20,39H,10-13,18H2,1-3H3,(H,34,38)(H,36,37).

What are the key properties of 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid?

2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid has a molecular weight of 568.62 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 90343951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).