2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C26H19F4N3O3 — CID 73294807

About 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73294807) has the molecular formula C26H19F4N3O3 and a molecular weight of 497.45 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• PubChem CID: 73294807
• Molecular Formula: C26H19F4N3O3
• Molecular Weight: 497.45 g/mol
• Exact Mass: 497.14
• IUPAC Name: 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3cccc(F)c3)c(C(=O)O)c2)c1
• InChI: InChI=1S/C26H19F4N3O3/c1-15-9-18(12-20(10-15)32-25-31-8-7-23(33-25)26(28,29)30)17-5-6-22(21(13-17)24(34)35)36-14-16-3-2-4-19(27)11-16/h2-13H,14H2,1H3,(H,34,35)(H,31,32,33)
• InChIKey: WFHFLAJFENLVQE-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The IUPAC name of 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73294807) is 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

What is the SMILES notation for 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The canonical SMILES for 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3cccc(F)c3)c(C(=O)O)c2)c1.

What is the InChIKey of 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The InChIKey is WFHFLAJFENLVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O3/c1-15-9-18(12-20(10-15)32-25-31-8-7-23(33-25)26(28,29)30)17-5-6-22(21(13-17)24(34)35)36-14-16-3-2-4-19(27)11-16/h2-13H,14H2,1H3,(H,34,35)(H,31,32,33).

What are the key properties of 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 497.45 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73294807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).