C134H102F14N20O14 — CID 160704006
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate (PubChem CID 160704006) has the molecular formula C134H102F14N20O14 and a molecular weight of 2482.39 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate.
| Compound Name | methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate |
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| PubChem CID | 160704006 |
| Molecular Formula | C134H102F14N20O14 |
| Molecular Weight | 2482.39 g/mol |
| Exact Mass | 2480.77 |
| IUPAC Name | methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate |
| SMILES | CCn1cncc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)c(F)c2)nc2c(F)cc(C(=O)OC)cc21.CCn1cncc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCOC(F)(F)F)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCOC(F)F)c2c1 |
| InChI | InChI=1S/C35H27F3N6O3.C35H28F2N6O3.C32H23F5N4O4.C32H24F4N4O4/c1-3-43-20-40-17-25(43)18-44-31-15-24(35(45)46-2)14-29(38)34(31)42-32(44)13-21-8-10-26(28(37)11-21)30-5-4-6-33(41-30)47-19-23-9-7-22(16-39)12-27(23)36;1-3-42-21-39-18-27(42)19-43-32-15-25(35(44)45-2)11-12-31(32)40-33(43)16-23-9-10-24(14-29(23)37)30-5-4-6-34(41-30)46-20-26-8-7-22(17-38)13-28(26)36;1-43-31(42)22-9-10-27-28(15-22)41(11-12-45-32(35,36)37)29(39-27)16-20-7-8-21(14-25(20)34)26-3-2-4-30(40-26)44-18-23-6-5-19(17-38)13-24(23)33;1-42-31(41)22-9-10-27-28(15-22)40(11-12-43-32(35)36)29(38-27)16-20-7-8-21(14-25(20)34)26-3-2-4-30(39-26)44-18-23-6-5-19(17-37)13-24(23)33/h4-12,14-15,17,20H,3,13,18-19H2,1-2H3;4-15,18,21H,3,16,19-20H2,1-2H3;2-10,13-15H,11-12,16,18H2,1H3;2-10,13-15,32H,11-12,16,18H2,1H3 |
| InChIKey | RQZGBDOZMPSUFB-UHFFFAOYSA-N |
| XLogP | 26.26 |
| TPSA | 414.22 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 182 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2482.39 |
| LogP ≤ 5 | 26.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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