JHG
Summary
| Name: | 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide |
| Formula: | C28 H31 F3 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 560.631 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide |
| OpenEye OEToolkits | 1.7.0 | 4-[3-phenylpropyl-[(3S,4S)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]sulfamoyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)CCCc3ccccc3)c4ccc(C(=O)N)cc4 |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)c1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)[C@H]3CNC[C@@H]3NCc4ccc(cc4)C(F)(F)F |
| SMILES | CACTVS | 3.370 | NC(=O)c1ccc(cc1)[S](=O)(=O)N(CCCc2ccccc2)[CH]3CNC[CH]3NCc4ccc(cc4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CCCN([C@H]2CNC[C@@H]2NCc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CCCN(C2CNCC2NCc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C28H31F3N4O3S/c29-28(30,31)23-12-8-21(9-13-23)17-34-25-18-33-19-26(25)35(16-4-7-20-5-2-1-3-6-20)39(37,38)24-14-10-22(11-15-24)27(32)36/h1-3,5-6,8-15,25-26,33-34H,4,7,16-19H2,(H2,32,36)/t25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | PREONNALBCMUBU-UIOOFZCWSA-N |
