VI9
Summary
| Name: | 2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid |
| Formula: | C18 H16 F3 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 427.398 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1sc(C)c(c1c1nc(no1)C(F)(F)F)C1CC1)C=1CCCC=1C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C18H16F3N3O4S/c1-7-11(8-5-6-8)12(14-23-17(24-28-14)18(19,20)21)15(29-7)22-13(25)9-3-2-4-10(9)16(26)27/h8H,2-6H2,1H3,(H,22,25)(H,26,27) |
| InChIKey | InChI | 1.06 | JKQLCIPECSRXPD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F)(F)F)c1C4CC4 |
| SMILES | CACTVS | 3.385 | Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F)(F)F)c1C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(s1)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C(F)(F)F)C4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(s1)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C(F)(F)F)C4CC4 |
