4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid

C27H20Cl2F6N4O3 — CID 23624289

About 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid

4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 23624289) has the molecular formula C27H20Cl2F6N4O3 and a molecular weight of 633.38 g/mol. Its IUPAC name is 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
• PubChem CID: 23624289
• Molecular Formula: C27H20Cl2F6N4O3
• Molecular Weight: 633.38 g/mol
• Exact Mass: 632.08
• IUPAC Name: 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
• SMILES: Cc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H20Cl2F6N4O3/c1-14-10-16(7-9-21(14)38(2)12-15-6-8-17(25(40)41)18(11-15)26(30,31)32)42-13-22-24(27(33,34)35)36-37-39(22)23-19(28)4-3-5-20(23)29/h3-11H,12-13H2,1-2H3,(H,40,41)
• InChIKey: OIUNJYMFAFOFIX-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.38
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid?

The IUPAC name of 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid (CID 23624289) is 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid?

The canonical SMILES for 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid is Cc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1N(C)Cc1ccc(C(=O)O)c(C(F)(F)F)c1.

What is the InChIKey of 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid?

The InChIKey is OIUNJYMFAFOFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F6N4O3/c1-14-10-16(7-9-21(14)38(2)12-15-6-8-17(25(40)41)18(11-15)26(30,31)32)42-13-22-24(27(33,34)35)36-37-39(22)23-19(28)4-3-5-20(23)29/h3-11H,12-13H2,1-2H3,(H,40,41).

What are the key properties of 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid?

4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 633.38 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 23624289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).