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

C23H22F3N3O3 — CID 73297065

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

2-(2-methylpropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73297065) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(2-methylpropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• PubChem CID: 73297065
• Molecular Formula: C23H22F3N3O3
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.16
• IUPAC Name: 2-(2-methylpropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCC(C)C)c(C(=O)O)c2)c1
• InChI: InChI=1S/C23H22F3N3O3/c1-13(2)12-32-19-5-4-15(11-18(19)21(30)31)16-8-14(3)9-17(10-16)28-22-27-7-6-20(29-22)23(24,25)26/h4-11,13H,12H2,1-3H3,(H,30,31)(H,27,28,29)
• InChIKey: NYLPHNCLWBVQHJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(2-methylpropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73297065) is 2-(2-methylpropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

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

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

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

The InChIKey is NYLPHNCLWBVQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-13(2)12-32-19-5-4-15(11-18(19)21(30)31)16-8-14(3)9-17(10-16)28-22-27-7-6-20(29-22)23(24,25)26/h4-11,13H,12H2,1-3H3,(H,30,31)(H,27,28,29).

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

2-(2-methylpropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 445.44 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73297065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).