2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid

C25H28F3N3O3 — CID 69141852

About 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid (PubChem CID 69141852) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid
• PubChem CID: 69141852
• Molecular Formula: C25H28F3N3O3
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.21
• IUPAC Name: 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid
• SMILES: CNC(C)(c1ccc(OC(C)(C)C(=O)O)c(C)c1)c1cc(-c2ccc(C(F)(F)F)cc2)nn1C
• InChI: InChI=1S/C25H28F3N3O3/c1-15-13-18(11-12-20(15)34-23(2,3)22(32)33)24(4,29-5)21-14-19(30-31(21)6)16-7-9-17(10-8-16)25(26,27)28/h7-14,29H,1-6H3,(H,32,33)
• InChIKey: RTKXCNFEUGWIER-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid (CID 69141852) is 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid is CNC(C)(c1ccc(OC(C)(C)C(=O)O)c(C)c1)c1cc(-c2ccc(C(F)(F)F)cc2)nn1C.

What is the InChIKey of 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid?

The InChIKey is RTKXCNFEUGWIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-15-13-18(11-12-20(15)34-23(2,3)22(32)33)24(4,29-5)21-14-19(30-31(21)6)16-7-9-17(10-8-16)25(26,27)28/h7-14,29H,1-6H3,(H,32,33).

What are the key properties of 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid?

2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid has a molecular weight of 475.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 69141852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).