C153H190Cl8F7N31O25 — CID 159220509
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone;formic acid (PubChem CID 159220509) has the molecular formula C153H190Cl8F7N31O25 and a molecular weight of 3280.00 g/mol. Its IUPAC name is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone;formic acid.
| Compound Name | [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone;formic acid |
|---|---|
| PubChem CID | 159220509 |
| Molecular Formula | C153H190Cl8F7N31O25 |
| Molecular Weight | 3280.00 g/mol |
| Exact Mass | 3274.19 |
| IUPAC Name | [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone;formic acid |
| SMILES | Cc1cc(C(=O)N2CCC(C(N)Cc3cccc(Cl)c3)CC2)no1.Cn1cnc(C(=O)N2CCC(C(N)Cc3cccc(Cl)c3)CC2)c1.Cn1cncc1C(=O)N1CCC(C(N)Cc2cccc(Cl)c2)CC1.Cn1ncc(C(=O)N2CCC(C(N)Cc3cccc(Cl)c3)CC2)c1C(F)(F)F.NC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2ccn(C(F)F)n2)CC1.NC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2ccnn2C(F)F)CC1.NC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2ccnnc2)CC1.NC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2cncnc2)CC1.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO |
| InChI | InChI=1S/C19H22ClF3N4O.2C18H21ClF2N4O.2C18H23ClN4O.2C18H21ClN4O.C18H22ClN3O2.8CH2O2/c1-26-17(19(21,22)23)15(11-25-26)18(28)27-7-5-13(6-8-27)16(24)10-12-3-2-4-14(20)9-12;19-14-3-1-2-12(10-14)11-15(22)13-5-8-24(9-6-13)17(26)16-4-7-23-25(16)18(20)21;19-14-3-1-2-12(10-14)11-15(22)13-4-7-24(8-5-13)17(26)16-6-9-25(23-16)18(20)21;1-22-11-17(21-12-22)18(24)23-7-5-14(6-8-23)16(20)10-13-3-2-4-15(19)9-13;1-22-12-21-11-17(22)18(24)23-7-5-14(6-8-23)16(20)10-13-3-2-4-15(19)9-13;19-16-3-1-2-13(10-16)11-17(20)14-5-8-23(9-6-14)18(24)15-4-7-21-22-12-15;19-16-3-1-2-13(8-16)9-17(20)14-4-6-23(7-5-14)18(24)15-10-21-12-22-11-15;1-12-9-17(21-24-12)18(23)22-7-5-14(6-8-22)16(20)11-13-3-2-4-15(19)10-13;8*2-1-3/h2-4,9,11,13,16H,5-8,10,24H2,1H3;1-4,7,10,13,15,18H,5-6,8-9,11,22H2;1-3,6,9-10,13,15,18H,4-5,7-8,11,22H2;2*2-4,9,11-12,14,16H,5-8,10,20H2,1H3;1-4,7,10,12,14,17H,5-6,8-9,11,20H2;1-3,8,10-12,14,17H,4-7,9,20H2;2-4,9-10,14,16H,5-8,11,20H2,1H3;8*1H,(H,2,3) |
| InChIKey | KRPUQGXQDLBBIL-UHFFFAOYSA-N |
| XLogP | 20.98 |
| TPSA | 835.73 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 224 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3280.00 |
| LogP ≤ 5 | 20.98 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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