3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid

C25H25F3N2O5 — CID 126566961

About 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid

3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid (PubChem CID 126566961) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 126566961
• Molecular Formula: C25H25F3N2O5
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.17
• IUPAC Name: 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc(OC)c1CC(C)C(=O)O
• InChI: InChI=1S/C25H25F3N2O5/c1-15(24(31)32)9-20-21(33-2)11-18(12-22(20)34-3)17-7-8-23(30-14-17)29-13-16-5-4-6-19(10-16)35-25(26,27)28/h4-8,10-12,14-15H,9,13H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: BJGTVDJHEQVIKS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid (CID 126566961) is 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc(OC)c1CC(C)C(=O)O.

What is the InChIKey of 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

The InChIKey is BJGTVDJHEQVIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-15(24(31)32)9-20-21(33-2)11-18(12-22(20)34-3)17-7-8-23(30-14-17)29-13-16-5-4-6-19(10-16)35-25(26,27)28/h4-8,10-12,14-15H,9,13H2,1-3H3,(H,29,30)(H,31,32).

What are the key properties of 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid?

3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid has a molecular weight of 490.48 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dimethoxy-4-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 126566961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).