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

C23H22F3N3O4 — CID 73295316

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

2-(4-hydroxybutoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73295316) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-(4-hydroxybutoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(4-hydroxybutoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• PubChem CID: 73295316
• Molecular Formula: C23H22F3N3O4
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.16
• IUPAC Name: 2-(4-hydroxybutoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCCCO)c(C(=O)O)c2)c1
• InChI: InChI=1S/C23H22F3N3O4/c1-14-10-16(12-17(11-14)28-22-27-7-6-20(29-22)23(24,25)26)15-4-5-19(18(13-15)21(31)32)33-9-3-2-8-30/h4-7,10-13,30H,2-3,8-9H2,1H3,(H,31,32)(H,27,28,29)
• InChIKey: ITOCOOIZIVCUSP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-hydroxybutoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73295316) is 2-(4-hydroxybutoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

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

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

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

The InChIKey is ITOCOOIZIVCUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-14-10-16(12-17(11-14)28-22-27-7-6-20(29-22)23(24,25)26)15-4-5-19(18(13-15)21(31)32)33-9-3-2-8-30/h4-7,10-13,30H,2-3,8-9H2,1H3,(H,31,32)(H,27,28,29).

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

2-(4-hydroxybutoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 461.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxybutoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73295316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).