C120H131F21N27O9S7+ — CID 159733326
[4-(dimethylamino)piperidin-1-yl]-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;N',N'-dimethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbohydrazide;(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-piperidin-1-ylthiophene-2-carboxamide;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-4-carboxamide;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyridin-1-ium-1-ylpiperidin-1-yl)methanone;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 159733326) has the molecular formula C120H131F21N27O9S7+ and a molecular weight of 2718.97 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;N',N'-dimethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbohydrazide;(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-piperidin-1-ylthiophene-2-carboxamide;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-4-carboxamide;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyridin-1-ium-1-ylpiperidin-1-yl)methanone;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
| Compound Name | [4-(dimethylamino)piperidin-1-yl]-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;N',N'-dimethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbohydrazide;(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-piperidin-1-ylthiophene-2-carboxamide;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-4-carboxamide;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyridin-1-ium-1-ylpiperidin-1-yl)methanone;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone |
|---|---|
| PubChem CID | 159733326 |
| Molecular Formula | C120H131F21N27O9S7+ |
| Molecular Weight | 2718.97 g/mol |
| Exact Mass | 2716.83 |
| IUPAC Name | [4-(dimethylamino)piperidin-1-yl]-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;N',N'-dimethyl-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbohydrazide;(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-piperidin-1-ylthiophene-2-carboxamide;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-4-carboxamide;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyridin-1-ium-1-ylpiperidin-1-yl)methanone;[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone |
| SMILES | CN(C)C1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1.CN(C)NC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.Cn1nc(-c2ccc(C(=O)N3CCC(C(N)=O)CC3)s2)cc1C(F)(F)F.Cn1nc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)s2)cc1C(F)(F)F.Cn1nc(-c2ccc(C(=O)N3CCC(O)(c4ccccc4)CC3)s2)cc1C(F)(F)F.Cn1nc(-c2ccc(C(=O)N3CCC([n+]4ccccc4)CC3)s2)cc1C(F)(F)F.Cn1nc(-c2ccc(C(=O)NN3CCCCC3)s2)cc1C(F)(F)F |
| InChI | InChI=1S/C21H20F3N3O2S.C20H20F3N4OS.C19H23F3N4OS.C17H21F3N4OS.C16H17F3N4O2S.C15H17F3N4OS.C12H13F3N4OS/c1-26-18(21(22,23)24)13-15(25-26)16-7-8-17(30-16)19(28)27-11-9-20(29,10-12-27)14-5-3-2-4-6-14;1-25-18(20(21,22)23)13-15(24-25)16-5-6-17(29-16)19(28)27-11-7-14(8-12-27)26-9-3-2-4-10-26;1-24-17(19(20,21)22)12-14(23-24)15-4-5-16(28-15)18(27)26-10-6-13(7-11-26)25-8-2-3-9-25;1-22(2)11-6-8-24(9-7-11)16(25)14-5-4-13(26-14)12-10-15(17(18,19)20)23(3)21-12;1-22-13(16(17,18)19)8-10(21-22)11-2-3-12(26-11)15(25)23-6-4-9(5-7-23)14(20)24;1-21-13(15(16,17)18)9-10(19-21)11-5-6-12(24-11)14(23)20-22-7-3-2-4-8-22;1-18(2)17-11(20)9-5-4-8(21-9)7-6-10(12(13,14)15)19(3)16-7/h2-8,13,29H,9-12H2,1H3;2-6,9-10,13-14H,7-8,11-12H2,1H3;4-5,12-13H,2-3,6-11H2,1H3;4-5,10-11H,6-9H2,1-3H3;2-3,8-9H,4-7H2,1H3,(H2,20,24);5-6,9H,2-4,7-8H2,1H3,(H,20,23);4-6H,1-3H3,(H,17,20)/q;+1;;;;; |
| InChIKey | YENLWZIGCAOUGK-UHFFFAOYSA-N |
| XLogP | 23.60 |
| TPSA | 364.65 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 184 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2718.97 |
| LogP ≤ 5 | 23.60 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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