C169H200Br4Cl5F12N21O23S — CID 158326560
tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;tert-butyl 4-(6-bromo-2-pyridinyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(4-fluoropiperidin-4-yl)pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-dibromopyridine;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine (PubChem CID 158326560) has the molecular formula C169H200Br4Cl5F12N21O23S and a molecular weight of 3650.51 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;tert-butyl 4-(6-bromo-2-pyridinyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(4-fluoropiperidin-4-yl)pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-dibromopyridine;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine.
| Compound Name | tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;tert-butyl 4-(6-bromo-2-pyridinyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(4-fluoropiperidin-4-yl)pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-dibromopyridine;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine |
|---|---|
| PubChem CID | 158326560 |
| Molecular Formula | C169H200Br4Cl5F12N21O23S |
| Molecular Weight | 3650.51 g/mol |
| Exact Mass | 3641.98 |
| IUPAC Name | tert-butyl 4-(6-bromo-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;tert-butyl 4-(6-bromo-2-pyridinyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate;tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(4-fluoropiperidin-4-yl)pyridine;2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2,6-dibromopyridine;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine |
| SMILES | Brc1cccc(Br)n1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(F)(c2cccc(Br)n2)CC1.CC(C)(C)OC(=O)N1CCC(F)(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2cccc(Br)n2)CC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(F)(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.CCN(CC)S(F)(F)F.Fc1cc(Cl)ccc1COc1cccc(C2(F)CCNCC2)n1.O=C(O)c1ccc2nc(CN3CCC(F)(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1 |
| InChI | InChI=1S/C34H37ClF2N4O4.C30H29ClF2N4O4.C22H25ClF2N2O3.C17H17ClF2N2O.C17H21ClN2O3.C15H20BrFN2O2.C15H21BrN2O3.C10H17NO3.C5H3Br2N.C4H10F3NS/c1-33(2,3)45-32(42)22-8-10-27-28(17-22)41(19-25-11-16-43-25)30(38-27)20-40-14-12-34(37,13-15-40)29-5-4-6-31(39-29)44-21-23-7-9-24(35)18-26(23)36;31-21-6-4-20(23(32)15-21)18-41-28-3-1-2-26(35-28)30(33)9-11-36(12-10-30)17-27-34-24-7-5-19(29(38)39)14-25(24)37(27)16-22-8-13-40-22;1-21(2,3)30-20(28)27-11-9-22(25,10-12-27)18-5-4-6-19(26-18)29-14-15-7-8-16(23)13-17(15)24;18-13-5-4-12(14(19)10-13)11-23-16-3-1-2-15(22-16)17(20)6-8-21-9-7-17;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;1-14(2,3)21-13(20)19-9-7-15(17,8-10-19)11-5-4-6-12(16)18-11;1-14(2,3)21-13(19)18-9-7-15(20,8-10-18)11-5-4-6-12(16)17-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;6-4-2-1-3-5(7)8-4;1-3-8(4-2)9(5,6)7/h4-10,17-18,25H,11-16,19-21H2,1-3H3;1-7,14-15,22H,8-13,16-18H2,(H,38,39);4-8,13H,9-12,14H2,1-3H3;1-5,10,21H,6-9,11H2;4-5,8,12H,6-7,9-10H2,1-3H3;4-6H,7-10H2,1-3H3;4-6,20H,7-10H2,1-3H3;4-7H2,1-3H3;1-3H;3-4H2,1-2H3/t25-;22-;;;12-;;;;;/m00..0...../s1 |
| InChIKey | GPMBLALPFVNLGU-SWAQZVISSA-N |
| XLogP | 39.92 |
| TPSA | 475.41 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 235 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3650.51 |
| LogP ≤ 5 | 39.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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