C150H163ClF27N27O9S9 — CID 157086467
[5-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[5-[chloro(difluoro)methyl]-1-methylpyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[5-(difluoromethyl)-1-methylpyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-methyl-4-propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;piperidin-1-yl-[5-[4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]methanone;piperidin-1-yl-[5-[1-propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone (PubChem CID 157086467) has the molecular formula C150H163ClF27N27O9S9 and a molecular weight of 3325.14 g/mol. Its IUPAC name is [5-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[5-[chloro(difluoro)methyl]-1-methylpyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[5-(difluoromethyl)-1-methylpyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-methyl-4-propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;piperidin-1-yl-[5-[4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]methanone;piperidin-1-yl-[5-[1-propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone.
| Compound Name | [5-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[5-[chloro(difluoro)methyl]-1-methylpyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[5-(difluoromethyl)-1-methylpyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-methyl-4-propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;piperidin-1-yl-[5-[4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]methanone;piperidin-1-yl-[5-[1-propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone |
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| PubChem CID | 157086467 |
| Molecular Formula | C150H163ClF27N27O9S9 |
| Molecular Weight | 3325.14 g/mol |
| Exact Mass | 3321.99 |
| IUPAC Name | [5-[4-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[5-[chloro(difluoro)methyl]-1-methylpyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[5-(difluoromethyl)-1-methylpyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[1-methyl-4-propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;[5-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]-piperidin-1-ylmethanone;piperidin-1-yl-[5-[4-prop-2-enyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl]methanone;piperidin-1-yl-[5-[1-propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone |
| SMILES | C=CCc1c(-c2ccc(C(=O)N3CCCCC3)s2)n[nH]c1C(F)(F)F.CCCc1c(-c2ccc(C(=O)N3CCCCC3)s2)nn(C)c1C(F)(F)F.CCCn1nc(-c2ccc(C(=O)N3CCCCC3)s2)cc1C(F)(F)F.CCn1nc(-c2ccc(C(=O)N3CCCCC3)s2)cc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCCCC3)s2)n[nH]c1C(F)(F)F.Cn1nc(-c2ccc(C(=O)N3CCCCC3)s2)cc1C(F)(F)C(F)(F)F.Cn1nc(-c2ccc(C(=O)N3CCCCC3)s2)cc1C(F)(F)Cl.Cn1nc(-c2ccc(C(=O)N3CCCCC3)s2)cc1C(F)F.O=C(c1ccc(-c2n[nH]c(C(F)(F)F)c2Cc2ccccc2)s1)N1CCCCC1 |
| InChI | InChI=1S/C21H20F3N3OS.C18H22F3N3OS.C17H20F3N3OS.C17H18F3N3OS.C16H16F5N3OS.C16H18F3N3OS.C15H16ClF2N3OS.C15H16F3N3OS.C15H17F2N3OS/c22-21(23,24)19-15(13-14-7-3-1-4-8-14)18(25-26-19)16-9-10-17(29-16)20(28)27-11-5-2-6-12-27;1-3-7-12-15(22-23(2)16(12)18(19,20)21)13-8-9-14(26-13)17(25)24-10-5-4-6-11-24;1-2-8-23-15(17(18,19)20)11-12(21-23)13-6-7-14(25-13)16(24)22-9-4-3-5-10-22;1-2-6-11-14(21-22-15(11)17(18,19)20)12-7-8-13(25-12)16(24)23-9-4-3-5-10-23;1-23-13(15(17,18)16(19,20)21)9-10(22-23)11-5-6-12(26-11)14(25)24-7-3-2-4-8-24;1-2-22-14(16(17,18)19)10-11(20-22)12-6-7-13(24-12)15(23)21-8-4-3-5-9-21;1-20-13(15(16,17)18)9-10(19-20)11-5-6-12(23-11)14(22)21-7-3-2-4-8-21;1-9-12(19-20-13(9)15(16,17)18)10-5-6-11(23-10)14(22)21-7-3-2-4-8-21;1-19-11(14(16)17)9-10(18-19)12-5-6-13(22-12)15(21)20-7-3-2-4-8-20/h1,3-4,7-10H,2,5-6,11-13H2,(H,25,26);8-9H,3-7,10-11H2,1-2H3;6-7,11H,2-5,8-10H2,1H3;2,7-8H,1,3-6,9-10H2,(H,21,22);5-6,9H,2-4,7-8H2,1H3;6-7,10H,2-5,8-9H2,1H3;5-6,9H,2-4,7-8H2,1H3;5-6H,2-4,7-8H2,1H3,(H,19,20);5-6,9,14H,2-4,7-8H2,1H3 |
| InChIKey | AEDKJTMOBZTCMY-UHFFFAOYSA-N |
| XLogP | 39.87 |
| TPSA | 375.75 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 223 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3325.14 |
| LogP ≤ 5 | 39.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
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