C2K
Summary
| Name: | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide |
| Formula: | C25 H27 Cl F3 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 525.948 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H27ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12,14,30H2,(H,31,33)(H,32,34)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | BNWIQPLOOOQIPB-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC1(CC1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c3 |
| SMILES | CACTVS | 3.385 | NCC1(CC1)NC(=O)[CH]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)CN)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1CC(NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)CN)Cl |
