Structure details of probe PPTN and control PPTN-NC
| PPTN | PPTN-NC | |
|---|---|---|
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| IUPAC name | 10-(4-(piperidin-4-yl)-phenyl)-4-(4-(trifluoro-methyl)-phenyl)-bicyclo[4.4.0]deca-1,3,5,7,9-pentaene-8-carboxylic acid | 7-methyl-10-(4-(piperidin-4-yl)-phenyl)-4-(4-(trifluoro-methyl)-phenyl)-bicyclo[4.4.0]deca-1,3,5,7,9-pentaene-8-carboxylic acid |
| Molecular weight | 475.2 g/mol | 489.2 g/mol |
| SMILES | C1CNCCC1c1ccc(cc1)c1cc(cc2cc(ccc12)c1ccc(cc1)C(F)(F)F)C(O)=O | Cc1c(cc(c2ccc(cc2)C2CCNCC2)c2ccc(cc12)c1ccc(cc1)C(F)(F)F)C(O)=O |
| InChi | InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35) | InChI=1S/C30H26F3NO2/c1-18-26-16-23(20-6-9-24(10-7-20)30(31,32)33)8-11-25(26)28(17-27(18)29(35)36)22-4-2-19(3-5-22)21-12-14-34-15-13-21/h2-11,16-17,21,34H,12-15H2,1H3,(H,35,36) |
| InChi key | FOECKIWHCOYYFL-UHFFFAOYSA-N | MDSNOUPPFQBVBS-UHFFFAOYSA-N |
| Molecular formular | C29H24F3NO2 | C30H26F3NO2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 5 | 5 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 3 | 3 |