C156H205F25N26O11 — CID 159350461
1-[1-[4-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-(4-hydroxy-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one;1-[1-[4-(oxan-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one;1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (PubChem CID 159350461) has the molecular formula C156H205F25N26O11 and a molecular weight of 3095.48 g/mol. Its IUPAC name is 1-[1-[4-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-(4-hydroxy-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one;1-[1-[4-(oxan-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one;1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.
| Compound Name | 1-[1-[4-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-(4-hydroxy-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one;1-[1-[4-(oxan-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one;1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one |
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| PubChem CID | 159350461 |
| Molecular Formula | C156H205F25N26O11 |
| Molecular Weight | 3095.48 g/mol |
| Exact Mass | 3093.59 |
| IUPAC Name | 1-[1-[4-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[1-(4-hydroxy-4-propan-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;methane;1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one;1-[1-[4-(oxan-4-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one;1-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one;1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one |
| SMILES | C.C.C.C.C.C.C=C(C)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CC(C)C1(O)CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CN1C(=O)CCC1C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C(O)C(F)(F)C(F)(F)C(F)(F)F)CC2)C1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3CCOCC3)CC2)C1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(N3CCCC3=O)CC2)C1 |
| InChI | InChI=1S/C26H32F3N5O2.C26H33F3N4O2.C25H26F10N4O2.C25H30F3N5O2.C24H31F3N4O2.C24H29F3N4O.6CH4/c1-33-23(8-9-24(33)36)17-2-5-19(6-3-17)34-13-16(14-34)10-20(35)12-30-25-21-11-18(26(27,28)29)4-7-22(21)31-15-32-25;27-26(28,29)20-3-6-24-23(12-20)25(32-16-31-24)30-13-22(34)11-17-14-33(15-17)21-4-1-18(2-5-21)19-7-9-35-10-8-19;26-22(27,24(31,32)25(33,34)35)20(41)14-1-4-16(5-2-14)39-10-13(11-39)7-17(40)9-36-21-18-8-15(23(28,29)30)3-6-19(18)37-12-38-21;26-25(27,28)17-3-8-22-21(11-17)24(31-15-30-22)29-12-20(34)10-16-13-32(14-16)18-4-6-19(7-5-18)33-9-1-2-23(33)35;1-15(2)23(33)7-5-18(6-8-23)31-12-16(13-31)9-19(32)11-28-22-20-10-17(24(25,26)27)3-4-21(20)29-14-30-22;1-15(2)17-3-6-19(7-4-17)31-12-16(13-31)9-20(32)11-28-23-21-10-18(24(25,26)27)5-8-22(21)29-14-30-23;;;;;;/h4,7,11,15-17,19,23H,2-3,5-6,8-10,12-14H2,1H3,(H,30,31,32);3,6,12,16-19,21H,1-2,4-5,7-11,13-15H2,(H,30,31,32);3,6,8,12-14,16,20,41H,1-2,4-5,7,9-11H2,(H,36,37,38);3,8,11,15-16,18-19H,1-2,4-7,9-10,12-14H2,(H,29,30,31);3-4,10,14-16,18,33H,5-9,11-13H2,1-2H3,(H,28,29,30);5,8,10,14,16-17,19H,1,3-4,6-7,9,11-13H2,2H3,(H,28,29,30);6*1H4 |
| InChIKey | LHGLITDPMHCRKE-UHFFFAOYSA-N |
| XLogP | 31.84 |
| TPSA | 439.03 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 218 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3095.48 |
| LogP ≤ 5 | 31.84 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
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