FCU
Summary
| Name: | (3S)-3-({[(Z)-phenylmethylidene]carbamoyl}amino)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide |
| Formula: | C26 H19 F3 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 548.476 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-({[(Z)-phenylmethylidene]carbamoyl}amino)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[[(~{Z})-(phenylmethylidene)carbamoyl]amino]-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]carbonyl-2~{H}-indole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1nnn[NH]1)C1(NC(=O)\N=C/c2ccccc2)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21 |
| InChI | InChI | 1.03 | InChI=1S/C26H19F3N8O3/c27-26(28,29)18-10-6-9-17(13-18)21(38)37-15-25(19-11-4-5-12-20(19)37,22(39)31-23-33-35-36-34-23)32-24(40)30-14-16-7-2-1-3-8-16/h1-14H,15H2,(H,32,40)(H2,31,33,34,35,36,39)/b30-14-/t25-/m1/s1 |
| InChIKey | InChI | 1.03 | IOANIZJZIOBFFS-MDTWIARKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)C(=O)N2C[C@](NC(=O)N=Cc3ccccc3)(C(=O)Nc4[nH]nnn4)c5ccccc25 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)C(=O)N2C[C](NC(=O)N=Cc3ccccc3)(C(=O)Nc4[nH]nnn4)c5ccccc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)/C=N\C(=O)N[C@@]2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C=NC(=O)NC2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5 |
