4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

C26H19F6N3O3 — CID 165368193

About 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165368193) has the molecular formula C26H19F6N3O3 and a molecular weight of 535.44 g/mol. Its IUPAC name is 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
• PubChem CID: 165368193
• Molecular Formula: C26H19F6N3O3
• Molecular Weight: 535.44 g/mol
• Exact Mass: 535.13
• IUPAC Name: 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
• SMILES: COc1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C26H19F6N3O3/c1-38-22-11-8-19(12-21(22)26(30,31)32)33-13-17-14-35(20-9-6-18(7-10-20)25(27,28)29)34-23(17)15-2-4-16(5-3-15)24(36)37/h2-12,14,33H,13H2,1H3,(H,36,37)
• InChIKey: PANPBRBCWDJJMJ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?

The IUPAC name of 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165368193) is 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?

The canonical SMILES for 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is COc1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?

The InChIKey is PANPBRBCWDJJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N3O3/c1-38-22-11-8-19(12-21(22)26(30,31)32)33-13-17-14-35(20-9-6-18(7-10-20)25(27,28)29)34-23(17)15-2-4-16(5-3-15)24(36)37/h2-12,14,33H,13H2,1H3,(H,36,37).

What are the key properties of 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?

4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 535.44 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165368193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).