C198H215F13N8O35 — CID 158840575
4-cyclopropyl-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhept-5-yn-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;(4S)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;(4R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-5-methylhexan-1-one;2-[4-[4-[6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide (PubChem CID 158840575) has the molecular formula C198H215F13N8O35 and a molecular weight of 3513.89 g/mol. Its IUPAC name is 4-cyclopropyl-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhept-5-yn-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;(4S)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;(4R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-5-methylhexan-1-one;2-[4-[4-[6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide.
| Compound Name | 4-cyclopropyl-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhept-5-yn-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;(4S)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;(4R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-5-methylhexan-1-one;2-[4-[4-[6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide |
|---|---|
| PubChem CID | 158840575 |
| Molecular Formula | C198H215F13N8O35 |
| Molecular Weight | 3513.89 g/mol |
| Exact Mass | 3511.51 |
| IUPAC Name | 4-cyclopropyl-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhept-5-yn-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;(4S)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;(4R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxyhexan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-5-methylhexan-1-one;2-[4-[4-[6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide |
| SMILES | CC#CC(O)(CCC(=O)c1ccc(OCCF)c(OC)c1)c1ccc(OC)c(-c2ccc(F)c(C)c2)n1.CCC(O)(CCC(=O)c1ccc(OCCF)c(OC)c1)c1ccc(OC)c(-c2ccc(F)c(C)c2)n1.CC[C@@](O)(CCC(=O)c1ccc(OCCF)c(OC)c1)c1ccc(OC)c(-c2ccc(F)c(C)c2)n1.CC[C@](O)(CCC(=O)c1ccc(OCCF)c(OC)c1)c1ccc(OC)c(-c2ccc(F)c(C)c2)n1.CNC(=O)COc1ccc(C(=O)CCC(C)(O)c2cccc(-c3ccc(F)c(C)c3)n2)cc1OC.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)C(C)C)ccc1OCCF.COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)C2CC2)ccc1OCCF |
| InChI | InChI=1S/C29H31F2NO5.C29H33F2NO5.C29H29F2NO5.3C28H31F2NO5.C27H29FN2O5/c1-18-16-20(4-8-22(18)31)28-25(35-2)10-11-27(32-28)29(34,21-6-7-21)13-12-23(33)19-5-9-24(37-15-14-30)26(17-19)36-3;1-18(2)29(34,13-12-23(33)20-7-9-24(37-15-14-30)26(17-20)36-5)27-11-10-25(35-4)28(32-27)21-6-8-22(31)19(3)16-21;1-5-13-29(34,14-12-23(33)20-7-9-24(37-16-15-30)26(18-20)36-4)27-11-10-25(35-3)28(32-27)21-6-8-22(31)19(2)17-21;3*1-5-28(33,13-12-22(32)19-7-9-23(36-15-14-29)25(17-19)35-4)26-11-10-24(34-3)27(31-26)20-6-8-21(30)18(2)16-20;1-17-14-18(8-10-20(17)28)21-6-5-7-25(30-21)27(2,33)13-12-22(31)19-9-11-23(24(15-19)34-4)35-16-26(32)29-3/h4-5,8-11,16-17,21,34H,6-7,12-15H2,1-3H3;6-11,16-18,34H,12-15H2,1-5H3;6-11,17-18,34H,12,14-16H2,1-4H3;3*6-11,16-17,33H,5,12-15H2,1-4H3;5-11,14-15,33H,12-13,16H2,1-4H3,(H,29,32)/t;;;2*28-;;/m...10../s1 |
| InChIKey | IYEMXWQZVLGKCC-YSNIXFOHSA-N |
| XLogP | 38.99 |
| TPSA | 565.03 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 81 |
| Heavy Atoms | 254 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3513.89 |
| LogP ≤ 5 | 38.99 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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