C108H106F12N14O16S2 — CID 161396902
N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[6-[(1S)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[1-(2-methylsulfonylethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;1-(2-methylsulfonylethyl)-5-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-morpholin-4-ylpyridin-2-one (PubChem CID 161396902) has the molecular formula C108H106F12N14O16S2 and a molecular weight of 2148.23 g/mol. Its IUPAC name is N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[6-[(1S)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[1-(2-methylsulfonylethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;1-(2-methylsulfonylethyl)-5-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-morpholin-4-ylpyridin-2-one.
| Compound Name | N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[6-[(1S)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[1-(2-methylsulfonylethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;1-(2-methylsulfonylethyl)-5-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-morpholin-4-ylpyridin-2-one |
|---|---|
| PubChem CID | 161396902 |
| Molecular Formula | C108H106F12N14O16S2 |
| Molecular Weight | 2148.23 g/mol |
| Exact Mass | 2146.72 |
| IUPAC Name | N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[6-[(1S)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[1-(2-methylsulfonylethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;1-(2-methylsulfonylethyl)-5-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]-3-morpholin-4-ylpyridin-2-one |
| SMILES | Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCS(C)(=O)=O)c1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@@H](C)C#N)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H](C)C#N)c(N2CCOCC2)c1.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCS(C)(=O)=O)c1 |
| InChI | InChI=1S/C28H29F3N2O5S.2C27H25F3N4O3.C26H27F3N4O5S/c1-19-6-7-21(26(34)15-20-4-3-5-23(14-20)28(29,30)31)16-24(19)22-17-25(32-8-11-38-12-9-32)27(35)33(18-22)10-13-39(2,36)37;2*1-17-6-7-22(33-25(35)19-4-3-5-21(12-19)27(28,29)30)14-23(17)20-13-24(34-8-10-36-11-9-34)26(32-16-20)37-18(2)15-31;1-17-22(14-21(15-30-17)31-24(34)18-4-3-5-20(12-18)26(27,28)29)19-13-23(32-6-9-38-10-7-32)25(35)33(16-19)8-11-39(2,36)37/h3-7,14,16-18H,8-13,15H2,1-2H3;2*3-7,12-14,16,18H,8-11H2,1-2H3,(H,33,35);3-5,12-16H,6-11H2,1-2H3,(H,31,34)/t;2*18-;/m.10./s1 |
| InChIKey | VTSIIBDEXFKURU-UYQUUODHSA-N |
| XLogP | 18.43 |
| TPSA | 371.24 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 152 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2148.23 |
| LogP ≤ 5 | 18.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 27 |