C104H139F12N21O10S — CID 157196448
N-[1-[4-(1-acetamidopropyl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(methanesulfonamido)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate (PubChem CID 157196448) has the molecular formula C104H139F12N21O10S and a molecular weight of 2103.44 g/mol. Its IUPAC name is N-[1-[4-(1-acetamidopropyl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(methanesulfonamido)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate.
| Compound Name | N-[1-[4-(1-acetamidopropyl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(methanesulfonamido)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate |
|---|---|
| PubChem CID | 157196448 |
| Molecular Formula | C104H139F12N21O10S |
| Molecular Weight | 2103.44 g/mol |
| Exact Mass | 2102.05 |
| IUPAC Name | N-[1-[4-(1-acetamidopropyl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(methanesulfonamido)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;methyl N-[1-[4-[3-[3-[6-(trifluoromethyl)quinazolin-4-yl]propanoylamino]azetidin-1-yl]cyclohexyl]propyl]carbamate |
| SMILES | CCC(NC(=O)N(C)C)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CCC(NC(=O)OC)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CCC(NC(C)=O)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CCC(NS(C)(=O)=O)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 |
| InChI | InChI=1S/C27H37F3N6O2.C26H34F3N5O3.C26H34F3N5O2.C25H34F3N5O3S/c1-4-22(34-26(38)35(2)3)17-5-8-20(9-6-17)36-14-19(15-36)33-25(37)12-11-24-21-13-18(27(28,29)30)7-10-23(21)31-16-32-24;1-3-21(33-25(36)37-2)16-4-7-19(8-5-16)34-13-18(14-34)32-24(35)11-10-23-20-12-17(26(27,28)29)6-9-22(20)30-15-31-23;1-3-22(32-16(2)35)17-4-7-20(8-5-17)34-13-19(14-34)33-25(36)11-10-24-21-12-18(26(27,28)29)6-9-23(21)30-15-31-24;1-3-21(32-37(2,35)36)16-4-7-19(8-5-16)33-13-18(14-33)31-24(34)11-10-23-20-12-17(25(26,27)28)6-9-22(20)29-15-30-23/h7,10,13,16-17,19-20,22H,4-6,8-9,11-12,14-15H2,1-3H3,(H,33,37)(H,34,38);6,9,12,15-16,18-19,21H,3-5,7-8,10-11,13-14H2,1-2H3,(H,32,35)(H,33,36);6,9,12,15,17,19-20,22H,3-5,7-8,10-11,13-14H2,1-2H3,(H,32,35)(H,33,36);6,9,12,15-16,18-19,21,32H,3-5,7-8,10-11,13-14H2,1-2H3,(H,31,34) |
| InChIKey | AQHODCNVFALBEB-UHFFFAOYSA-N |
| XLogP | 15.19 |
| TPSA | 378.42 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 148 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2103.44 |
| LogP ≤ 5 | 15.19 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 22 |