QRW
- Molecular formula
- C24 H21 F3 N6 O
- Molecular weight (g/mol)
- 466.47
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide
- SMILES
- Cn1c(nnc1c2ccncc2)CNc3cccc(c3)C(=O)NCc4ccccc4C(F)(F)F
- Isomeric SMILES
- Cn1c(nnc1c2ccncc2)CNc3cccc(c3)C(=O)NCc4ccccc4C(F)(F)F
- InChI
- InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
- InChIKey
- WFOVEDJTASPCIR-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 2
- TPSA (Ų)
- 84.73
- cLogP
- 4.44
- Chiral atoms
- 0
- Molar refractivity
- 120.62
- Rings
- 4
- Aromatic rings
- 4
- Fraction Csp³
- 0.17
- Formal charge
- 0
Calculated properties
QED0.421
NPScore-0.559261442
SAScore7.616567242