C91H96F7N17O18S3 — CID 160795818
3-(difluoromethyl)-N-[1-(2-methylsulfinylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(3,3-dimethyl-2-oxopiperidin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylsulfamoyl)benzamide (PubChem CID 160795818) has the molecular formula C91H96F7N17O18S3 and a molecular weight of 1945.06 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(2-methylsulfinylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(3,3-dimethyl-2-oxopiperidin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylsulfamoyl)benzamide.
| Compound Name | 3-(difluoromethyl)-N-[1-(2-methylsulfinylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(3,3-dimethyl-2-oxopiperidin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylsulfamoyl)benzamide |
|---|---|
| PubChem CID | 160795818 |
| Molecular Formula | C91H96F7N17O18S3 |
| Molecular Weight | 1945.06 g/mol |
| Exact Mass | 1943.62 |
| IUPAC Name | 3-(difluoromethyl)-N-[1-(2-methylsulfinylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;N-[5-(3,3-dimethyl-2-oxopiperidin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylsulfamoyl)benzamide |
| SMILES | CC1(C)CCCN(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.CNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1.CS(=O)(=O)CCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.CS(=O)CCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21 |
| InChI | InChI=1S/C25H27F3N4O3.C22H22F2N4O5S.C22H22F2N4O4S.C22H25N5O6S/c1-24(2)10-4-11-31(22(24)35)18-8-9-20-19(15-18)29-23(32(20)12-5-13-33)30-21(34)16-6-3-7-17(14-16)25(26,27)28;1-34(31,32)10-8-28-18-6-5-16(27-7-9-33-13-19(27)29)12-17(18)25-22(28)26-21(30)15-4-2-3-14(11-15)20(23)24;1-33(31)10-8-28-18-6-5-16(27-7-9-32-13-19(27)29)12-17(18)25-22(28)26-21(30)15-4-2-3-14(11-15)20(23)24;1-23-34(31,32)17-5-2-4-15(12-17)21(30)25-22-24-18-13-16(26-9-11-33-14-20(26)29)6-7-19(18)27(22)8-3-10-28/h3,6-9,14-15,33H,4-5,10-13H2,1-2H3,(H,29,30,34);2-6,11-12,20H,7-10,13H2,1H3,(H,25,26,30);2-6,11-12,20H,7-10,13H2,1H3,(H,25,26,30);2,4-7,12-13,23,28H,3,8-11,14H2,1H3,(H,24,25,30) |
| InChIKey | SCKSXWVNYRAVGR-UHFFFAOYSA-N |
| XLogP | 11.39 |
| TPSA | 434.45 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1945.06 |
| LogP ≤ 5 | 11.39 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 26 |