2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid

C25H28F3NO4 — CID 10344341

About 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid

2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 10344341) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
• PubChem CID: 10344341
• Molecular Formula: C25H28F3NO4
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
• SMILES: CC(C)(Oc1cccc(C2CCCN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O
• InChI: InChI=1S/C25H28F3NO4/c1-24(2,23(31)32)33-21-7-3-5-18(15-21)19-6-4-14-29(16-19)22(30)13-10-17-8-11-20(12-9-17)25(26,27)28/h3,5,7-9,11-12,15,19H,4,6,10,13-14,16H2,1-2H3,(H,31,32)
• InChIKey: ZBRSLWVVBNXGRW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid (CID 10344341) is 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid is CC(C)(Oc1cccc(C2CCCN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O.

What is the InChIKey of 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid?

The InChIKey is ZBRSLWVVBNXGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-24(2,23(31)32)33-21-7-3-5-18(15-21)19-6-4-14-29(16-19)22(30)13-10-17-8-11-20(12-9-17)25(26,27)28/h3,5,7-9,11-12,15,19H,4,6,10,13-14,16H2,1-2H3,(H,31,32).

What are the key properties of 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid?

2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 463.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 10344341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).