C141H151Cl7F5N11O18 — CID 158810768
tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;hydrochloride (PubChem CID 158810768) has the molecular formula C141H151Cl7F5N11O18 and a molecular weight of 2630.98 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;hydrochloride.
| Compound Name | tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;hydrochloride |
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| PubChem CID | 158810768 |
| Molecular Formula | C141H151Cl7F5N11O18 |
| Molecular Weight | 2630.98 g/mol |
| Exact Mass | 2625.90 |
| IUPAC Name | tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;hydrochloride |
| SMILES | CC(C)(C)OC(=O)N1CC=C(c2cccc(OCc3ccc(Cl)cc3F)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(Cl)cc3F)c2)CC1.COC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1.Cl.Fc1cc(Cl)ccc1COc1cccc(C2CCNCC2)c1.O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1 |
| InChI | InChI=1S/C32H33ClFN3O4.C31H31ClFN3O4.C23H27ClFNO3.C23H25ClFNO3.C18H19ClFNO.C14H15ClN2O3.ClH/c1-39-32(38)23-6-8-29-30(16-23)37(18-27-11-14-40-27)31(35-29)19-36-12-9-21(10-13-36)22-3-2-4-26(15-22)41-20-24-5-7-25(33)17-28(24)34;32-24-6-4-23(27(33)16-24)19-40-25-3-1-2-21(14-25)20-8-11-35(12-9-20)18-30-34-28-7-5-22(31(37)38)15-29(28)36(30)17-26-10-13-39-26;2*1-23(2,3)29-22(27)26-11-9-16(10-12-26)17-5-4-6-20(13-17)28-15-18-7-8-19(24)14-21(18)25;19-16-5-4-15(18(20)11-16)12-22-17-3-1-2-14(10-17)13-6-8-21-9-7-13;1-19-14(18)9-2-3-11-12(6-9)17(13(7-15)16-11)8-10-4-5-20-10;/h2-8,15-17,21,27H,9-14,18-20H2,1H3;1-7,14-16,20,26H,8-13,17-19H2,(H,37,38);4-8,13-14,16H,9-12,15H2,1-3H3;4-9,13-14H,10-12,15H2,1-3H3;1-5,10-11,13,21H,6-9,12H2;2-3,6,10H,4-5,7-8H2,1H3;1H/t27-;26-;;;;10-;/m00...0./s1 |
| InChIKey | MMXDMAPQLWHYMK-MSNHPXBPSA-N |
| XLogP | 32.19 |
| TPSA | 294.79 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 182 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2630.98 |
| LogP ≤ 5 | 32.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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