C150H190Cl3F19N28O5 — CID 159244269
1-(1,3-benzodioxol-5-yl)piperazine;1-(4-chlorophenyl)-1,4-diazepane;1-(2,4-dichlorophenyl)piperazine;1-(2,4-difluorophenyl)-1,4-diazepane;1-(3,4-difluorophenyl)piperazine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;1-(2,4-dimethylphenyl)piperazine;1-(4-fluoro-2-methoxyphenyl)piperazine;1-(2-fluoro-4-methylphenyl)piperazine;1-phenyl-1,4-diazepane;1-(2,3,5,6-tetrafluorophenyl)piperazine;1-(2,3,4-trifluorophenyl)piperazine;1-(2,4,5-trifluorophenyl)piperazine;1-(2,4,6-trifluorophenyl)piperazine (PubChem CID 159244269) has the molecular formula C150H190Cl3F19N28O5 and a molecular weight of 2932.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)piperazine;1-(4-chlorophenyl)-1,4-diazepane;1-(2,4-dichlorophenyl)piperazine;1-(2,4-difluorophenyl)-1,4-diazepane;1-(3,4-difluorophenyl)piperazine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;1-(2,4-dimethylphenyl)piperazine;1-(4-fluoro-2-methoxyphenyl)piperazine;1-(2-fluoro-4-methylphenyl)piperazine;1-phenyl-1,4-diazepane;1-(2,3,5,6-tetrafluorophenyl)piperazine;1-(2,3,4-trifluorophenyl)piperazine;1-(2,4,5-trifluorophenyl)piperazine;1-(2,4,6-trifluorophenyl)piperazine.
| Compound Name | 1-(1,3-benzodioxol-5-yl)piperazine;1-(4-chlorophenyl)-1,4-diazepane;1-(2,4-dichlorophenyl)piperazine;1-(2,4-difluorophenyl)-1,4-diazepane;1-(3,4-difluorophenyl)piperazine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;1-(2,4-dimethylphenyl)piperazine;1-(4-fluoro-2-methoxyphenyl)piperazine;1-(2-fluoro-4-methylphenyl)piperazine;1-phenyl-1,4-diazepane;1-(2,3,5,6-tetrafluorophenyl)piperazine;1-(2,3,4-trifluorophenyl)piperazine;1-(2,4,5-trifluorophenyl)piperazine;1-(2,4,6-trifluorophenyl)piperazine |
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| PubChem CID | 159244269 |
| Molecular Formula | C150H190Cl3F19N28O5 |
| Molecular Weight | 2932.68 g/mol |
| Exact Mass | 2929.42 |
| IUPAC Name | 1-(1,3-benzodioxol-5-yl)piperazine;1-(4-chlorophenyl)-1,4-diazepane;1-(2,4-dichlorophenyl)piperazine;1-(2,4-difluorophenyl)-1,4-diazepane;1-(3,4-difluorophenyl)piperazine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;1-(2,4-dimethylphenyl)piperazine;1-(4-fluoro-2-methoxyphenyl)piperazine;1-(2-fluoro-4-methylphenyl)piperazine;1-phenyl-1,4-diazepane;1-(2,3,5,6-tetrafluorophenyl)piperazine;1-(2,3,4-trifluorophenyl)piperazine;1-(2,4,5-trifluorophenyl)piperazine;1-(2,4,6-trifluorophenyl)piperazine |
| SMILES | COc1cc(F)ccc1N1CCNCC1.Cc1ccc(N2CCNCC2)c(C)c1.Cc1ccc(N2CCNCC2)c(F)c1.Clc1ccc(N2CCCNCC2)cc1.Clc1ccc(N2CCNCC2)c(Cl)c1.Fc1cc(F)c(F)c(N2CCNCC2)c1F.Fc1cc(F)c(N2CCNCC2)c(F)c1.Fc1cc(F)c(N2CCNCC2)cc1F.Fc1ccc(N2CCCNCC2)c(F)c1.Fc1ccc(N2CCNCC2)c(F)c1F.Fc1ccc(N2CCNCC2)cc1F.c1cc2c(cc1N1CCNCC1)OCCO2.c1cc2c(cc1N1CCNCC1)OCO2.c1ccc(N2CCCNCC2)cc1 |
| InChI | InChI=1S/C12H16N2O2.C12H18N2.C11H15ClN2.C11H14F2N2.C11H15FN2O.C11H15FN2.C11H14N2O2.C11H16N2.C10H12Cl2N2.C10H10F4N2.3C10H11F3N2.C10H12F2N2/c1-2-11-12(16-8-7-15-11)9-10(1)14-5-3-13-4-6-14;1-10-3-4-12(11(2)9-10)14-7-5-13-6-8-14;12-10-2-4-11(5-3-10)14-8-1-6-13-7-9-14;12-9-2-3-11(10(13)8-9)15-6-1-4-14-5-7-15;1-15-11-8-9(12)2-3-10(11)14-6-4-13-5-7-14;1-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14;1-2-10-11(15-8-14-10)7-9(1)13-5-3-12-4-6-13;1-2-5-11(6-3-1)13-9-4-7-12-8-10-13;11-8-1-2-10(9(12)7-8)14-5-3-13-4-6-14;11-6-5-7(12)9(14)10(8(6)13)16-3-1-15-2-4-16;11-7-5-9(13)10(6-8(7)12)15-3-1-14-2-4-15;11-7-5-8(12)10(9(13)6-7)15-3-1-14-2-4-15;11-7-1-2-8(10(13)9(7)12)15-5-3-14-4-6-15;11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14/h1-2,9,13H,3-8H2;3-4,9,13H,5-8H2,1-2H3;2-5,13H,1,6-9H2;2-3,8,14H,1,4-7H2;2-3,8,13H,4-7H2,1H3;2-3,8,13H,4-7H2,1H3;1-2,7,12H,3-6,8H2;1-3,5-6,12H,4,7-10H2;1-2,7,13H,3-6H2;5,15H,1-4H2;2*5-6,14H,1-4H2;1-2,14H,3-6H2;1-2,7,13H,3-6H2 |
| InChIKey | KUMFLRJRMZMBSC-UHFFFAOYSA-N |
| XLogP | 21.55 |
| TPSA | 259.93 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 205 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2932.68 |
| LogP ≤ 5 | 21.55 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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