C174H215BrClF12N27O25 — CID 163452413
2-[[2-[4-[1-(6-aminohexyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)piperidine-1-carboxylate;tert-butyl N-(6-bromohexyl)carbamate;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 163452413) has the molecular formula C174H215BrClF12N27O25 and a molecular weight of 3428.13 g/mol. Its IUPAC name is 2-[[2-[4-[1-(6-aminohexyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)piperidine-1-carboxylate;tert-butyl N-(6-bromohexyl)carbamate;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
| Compound Name | 2-[[2-[4-[1-(6-aminohexyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)piperidine-1-carboxylate;tert-butyl N-(6-bromohexyl)carbamate;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide |
|---|---|
| PubChem CID | 163452413 |
| Molecular Formula | C174H215BrClF12N27O25 |
| Molecular Weight | 3428.13 g/mol |
| Exact Mass | 3424.51 |
| IUPAC Name | 2-[[2-[4-[1-(6-aminohexyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)piperidine-1-carboxylate;tert-butyl N-(6-bromohexyl)carbamate;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide |
| SMILES | CC(C)(C)OC(=O)NCCCCCCBr.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2cc(C)c(C3CCN(CCCCCCN)CC3)cc2OC(C)C)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2cc(C)c(C3CCN(CCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC(C)C)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2cc(C)c(C3CCNCC3)cc2OC(C)C)ncc1C(F)(F)F.Cc1cc(N)c(OC(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O |
| InChI | InChI=1S/C50H57F3N8O8.C35H47F3N6O2.C29H34F3N5O2.C20H32N2O3.C15H12N2O7.C14H11ClF3N3O.C11H22BrNO2/c1-29(2)69-41-25-34(30(3)24-38(41)58-42-26-37(35(27-56-42)50(51,52)53)57-36-14-8-7-12-32(36)46(64)54-4)31-18-22-60(23-19-31)21-10-6-5-9-20-55-44(63)28-68-40-15-11-13-33-45(40)49(67)61(48(33)66)39-16-17-43(62)59-47(39)65;1-23(2)46-32-20-27(25-13-17-44(18-14-25)16-10-6-5-9-15-39)24(3)19-31(32)43-33-21-30(28(22-41-33)35(36,37)38)42-29-12-8-7-11-26(29)34(45)40-4;1-17(2)39-26-14-21(19-9-11-34-12-10-19)18(3)13-25(26)37-27-15-24(22(16-35-27)29(30,31)32)36-23-8-6-5-7-20(23)28(38)33-4;1-13(2)24-18-12-16(14(3)11-17(18)21)15-7-9-22(10-8-15)19(23)25-20(4,5)6;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12/h7-8,11-15,24-27,29,31,39H,5-6,9-10,16-23,28H2,1-4H3,(H,54,64)(H,55,63)(H2,56,57,58)(H,59,62,65);7-8,11-12,19-23,25H,5-6,9-10,13-18,39H2,1-4H3,(H,40,45)(H2,41,42,43);5-8,13-17,19,34H,9-12H2,1-4H3,(H,33,38)(H2,35,36,37);11-13,15H,7-10,21H2,1-6H3;1-3,8H,4-6H2,(H,19,20)(H,16,18,21);2-7H,1H3,(H,19,22)(H,20,21);4-9H2,1-3H3,(H,13,14) |
| InChIKey | BHRDXKYPZOABMK-UHFFFAOYSA-N |
| XLogP | 32.98 |
| TPSA | 679.47 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 57 |
| Heavy Atoms | 240 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3428.13 |
| LogP ≤ 5 | 32.98 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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