A1B7T
- Molecular formula
- C20 H14 Cl2 F2 N2 O
- Molecular weight (g/mol)
- 407.25
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- N-[(2,3-dichlorophenyl)methyl]-3,5-difluoro-N-[(pyridin-3-yl)methyl]benzamide
- SMILES
- c1cc(c(c(c1)Cl)Cl)CN(Cc2cccnc2)C(=O)c3cc(cc(c3)F)F
- Isomeric SMILES
- c1cc(c(c(c1)Cl)Cl)CN(Cc2cccnc2)C(=O)c3cc(cc(c3)F)F
- InChI
- InChI=1S/C20H14Cl2F2N2O/c21-18-5-1-4-14(19(18)22)12-26(11-13-3-2-6-25-10-13)20(27)15-7-16(23)9-17(24)8-15/h1-10H,11-12H2
- InChIKey
- RDIHBIADEXQZSH-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 2
- HBD
- 0
- TPSA (Ų)
- 33.2
- cLogP
- 5.51
- Chiral atoms
- 0
- Molar refractivity
- 100.63
- Rings
- 3
- Aromatic rings
- 3
- Fraction Csp³
- 0.1
- Formal charge
- 0
Calculated properties
QED0.559
NPScore-0.54984692
SAScore6.863117607