C137H178F18N20O9 — CID 160783534
1-[1-(4-cyclopentylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(4-hydroxyheptan-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (PubChem CID 160783534) has the molecular formula C137H178F18N20O9 and a molecular weight of 2591.03 g/mol. Its IUPAC name is 1-[1-(4-cyclopentylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(4-hydroxyheptan-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.
| Compound Name | 1-[1-(4-cyclopentylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(4-hydroxyheptan-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one |
|---|---|
| PubChem CID | 160783534 |
| Molecular Formula | C137H178F18N20O9 |
| Molecular Weight | 2591.03 g/mol |
| Exact Mass | 2589.38 |
| IUPAC Name | 1-[1-(4-cyclopentylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(4-hydroxyheptan-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one |
| SMILES | C=CCC(O)(CC=C)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CCC(O)(CC)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CCCC(O)(CCC)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3CCC(C(O)C(F)(F)F)CC3)CC2)C1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3CCCC3)CC2)C1 |
| InChI | InChI=1S/C29H36F6N4O2.C28H39F3N4O2.C28H35F3N4O2.C26H35F3N4O2.C26H33F3N4O/c30-28(31,32)21-7-10-25-24(12-21)27(38-16-37-25)36-13-23(40)11-17-14-39(15-17)22-8-5-19(6-9-22)18-1-3-20(4-2-18)26(41)29(33,34)35;2*1-3-11-27(37,12-4-2)20-5-8-22(9-6-20)35-16-19(17-35)13-23(36)15-32-26-24-14-21(28(29,30)31)7-10-25(24)33-18-34-26;1-3-25(35,4-2)18-5-8-20(9-6-18)33-14-17(15-33)11-21(34)13-30-24-22-12-19(26(27,28)29)7-10-23(22)31-16-32-24;27-26(28,29)20-7-10-24-23(12-20)25(32-16-31-24)30-13-22(34)11-17-14-33(15-17)21-8-5-19(6-9-21)18-3-1-2-4-18/h7,10,12,16-20,22,26,41H,1-6,8-9,11,13-15H2,(H,36,37,38);7,10,14,18-20,22,37H,3-6,8-9,11-13,15-17H2,1-2H3,(H,32,33,34);3-4,7,10,14,18-20,22,37H,1-2,5-6,8-9,11-13,15-17H2,(H,32,33,34);7,10,12,16-18,20,35H,3-6,8-9,11,13-15H2,1-2H3,(H,30,31,32);7,10,12,16-19,21H,1-6,8-9,11,13-15H2,(H,30,31,32) |
| InChIKey | SAXATLBKXRPHTR-UHFFFAOYSA-N |
| XLogP | 28.24 |
| TPSA | 371.52 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 184 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2591.03 |
| LogP ≤ 5 | 28.24 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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