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

C25H19F3N4O3 — CID 73294968

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid (PubChem CID 73294968) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid.

Molecular Properties

• Compound Name: 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid
• PubChem CID: 73294968
• Molecular Formula: C25H19F3N4O3
• Molecular Weight: 480.45 g/mol
• Exact Mass: 480.14
• IUPAC Name: 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3cccnc3)c(C(=O)O)c2)c1
• InChI: InChI=1S/C25H19F3N4O3/c1-15-9-18(11-19(10-15)31-24-30-8-6-22(32-24)25(26,27)28)17-4-5-21(20(12-17)23(33)34)35-14-16-3-2-7-29-13-16/h2-13H,14H2,1H3,(H,33,34)(H,30,31,32)
• InChIKey: GOAZTSIWEOUELX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.45
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid (CID 73294968) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid.

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

The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3cccnc3)c(C(=O)O)c2)c1.

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

The InChIKey is GOAZTSIWEOUELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-15-9-18(11-19(10-15)31-24-30-8-6-22(32-24)25(26,27)28)17-4-5-21(20(12-17)23(33)34)35-14-16-3-2-7-29-13-16/h2-13H,14H2,1H3,(H,33,34)(H,30,31,32).

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid has a molecular weight of 480.45 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 73294968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).