48M
Summary
| Name: | 4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile |
| Formula: | C30 H27 Cl2 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 576.473 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H27Cl2N5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(21-4-3-5-23(32)15-21)28(20-7-9-22(31)10-8-20)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(H,34,38)/t27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | VRTRTFOMZBUCBE-WUFINQPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N |
| SMILES | CACTVS | 3.385 | CC(C)Oc1cc(ccc1C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C#N |
