C120H148F15N25O13S — CID 159476009
1-[1-[4-(2-azido-1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylsulfanylethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide;N-[1-[4-(2-oxo-1,3-oxazolidin-4-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide (PubChem CID 159476009) has the molecular formula C120H148F15N25O13S and a molecular weight of 2465.70 g/mol. Its IUPAC name is 1-[1-[4-(2-azido-1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylsulfanylethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide;N-[1-[4-(2-oxo-1,3-oxazolidin-4-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide.
| Compound Name | 1-[1-[4-(2-azido-1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylsulfanylethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide;N-[1-[4-(2-oxo-1,3-oxazolidin-4-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide |
|---|---|
| PubChem CID | 159476009 |
| Molecular Formula | C120H148F15N25O13S |
| Molecular Weight | 2465.70 g/mol |
| Exact Mass | 2464.12 |
| IUPAC Name | 1-[1-[4-(2-azido-1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methoxyethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(1-hydroxy-2-methylsulfanylethyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide;N-[1-[4-(2-oxo-1,3-oxazolidin-4-yl)cyclohexyl]azetidin-3-yl]-2-[[7-(trifluoromethyl)isoquinolin-1-yl]amino]acetamide |
| SMILES | COCC(O)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CSCC(O)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.O=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCOC(=O)N3)CC2)C1.O=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3COC(=O)N3)CC2)C1.[N-]=[N+]=NCC(O)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 |
| InChI | InChI=1S/C25H30F3N5O3.C24H28F3N5O3.C24H31F3N4O3.C24H31F3N4O2S.C23H28F3N7O2/c26-25(27,28)17-4-1-15-7-9-29-23(20(15)11-17)30-12-22(34)31-18-13-33(14-18)19-5-2-16(3-6-19)21-8-10-36-24(35)32-21;25-24(26,27)16-4-1-14-7-8-28-22(19(14)9-16)29-10-21(33)30-17-11-32(12-17)18-5-2-15(3-6-18)20-13-35-23(34)31-20;2*1-34-13-22(33)16-2-5-18(6-3-16)31-11-15(12-31)8-19(32)10-28-23-20-9-17(24(25,26)27)4-7-21(20)29-14-30-23;24-23(25,26)16-3-6-20-19(8-16)22(30-13-29-20)28-9-18(34)7-14-11-33(12-14)17-4-1-15(2-5-17)21(35)10-31-32-27/h1,4,7,9,11,16,18-19,21H,2-3,5-6,8,10,12-14H2,(H,29,30)(H,31,34)(H,32,35);1,4,7-9,15,17-18,20H,2-3,5-6,10-13H2,(H,28,29)(H,30,33)(H,31,34);2*4,7,9,14-16,18,22,33H,2-3,5-6,8,10-13H2,1H3,(H,28,29,30);3,6,8,13-15,17,21,35H,1-2,4-5,7,9-12H2,(H,28,29,30) |
| InChIKey | LWJUPRHAGYSMJP-UHFFFAOYSA-N |
| XLogP | 18.59 |
| TPSA | 484.22 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 174 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2465.70 |
| LogP ≤ 5 | 18.59 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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