O51
Summary
| Name: | (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide |
| Formula: | C15 H20 Cl F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 342.796 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-~{N}1-(2-azanylethyl)-~{N}3-(4-chloranyl-3-fluoranyl-phenyl)piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CNC(N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CCC2)=O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | DOOFADZXMRBBQU-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2 |
| SMILES | CACTVS | 3.385 | NCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=O)[C@H]2CCCN(C2)C(=O)NCCN)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)NCCN)F)Cl |
