N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide
Compound characteristics
Compound ID: | A0070279 |
Compound Name: | N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide |
Molecular Weight: | 698.75 |
Molecular Formula: | C36 H32 F2 N6 O5 S |
Smiles: | COc1ccc(cc1)C1CC(c2cccc(c2OC)OC)N(C(CSc2nnc(CNC(c3cccc(c3)F)=O)n2c2ccc(cc2)F)=O)N=1 |
Stereo: | RACEMIC MIXTURE |
logP: | 5.6705 |
logD: | 5.6704 |
logSw: | -5.493 |
Hydrogen bond acceptors count: | 11 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 99.885 |
InChI Key: | WDBIOWJXDVMQCY-PMERELPUSA-N |