2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid

C25H28F3N3O5S — CID 134265009

About 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 134265009) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 134265009
• Molecular Formula: C25H28F3N3O5S
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CCCC(Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCS(=O)(=O)O)cc1
• InChI: InChI=1S/C25H28F3N3O5S/c1-4-5-22(18-6-8-19(9-7-18)24(32)29-10-11-37(33,34)35)36-21-12-16(2)23(17(3)13-21)31-15-20(14-30-31)25(26,27)28/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,29,32)(H,33,34,35)
• InChIKey: PLQGBVXDAUXBRJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid (CID 134265009) is 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid is CCCC(Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCS(=O)(=O)O)cc1.

What is the InChIKey of 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is PLQGBVXDAUXBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O5S/c1-4-5-22(18-6-8-19(9-7-18)24(32)29-10-11-37(33,34)35)36-21-12-16(2)23(17(3)13-21)31-15-20(14-30-31)25(26,27)28/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,29,32)(H,33,34,35).

What are the key properties of 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 539.58 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 134265009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).