A1ATD
Summary
| Name: | (3S,5R)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide |
| Formula: | C21 H31 Cl F N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 483.967 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5R)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{R})-1-[4-(2-carbamimidamidoethyl)piperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-5-(hydroxymethyl)piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1F)NC(=O)C1CN(CC(CO)C1)C(=O)N1CCN(CCNC(=N)N)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C21H31ClFN7O3/c22-17-2-1-16(10-18(17)23)27-19(32)15-9-14(13-31)11-30(12-15)21(33)29-7-5-28(6-8-29)4-3-26-20(24)25/h1-2,10,14-15,31H,3-9,11-13H2,(H,27,32)(H4,24,25,26)/t14-,15+/m1/s1 |
| InChIKey | InChI | 1.06 | JNRCFZSAWRPICW-CABCVRRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCN1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3 |
| SMILES | CACTVS | 3.385 | NC(=N)NCCN1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCCN1CCN(CC1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)CCNC(=N)N)CO)F)Cl |
