C115H129F15N30O10S5 — CID 161439217
N-methyl-3-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclobutan-1-amine;2-[4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclohexyl]ethanamine;[4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclohexyl]methanamine;2-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]ethanamine;3-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]propan-1-amine (PubChem CID 161439217) has the molecular formula C115H129F15N30O10S5 and a molecular weight of 2536.80 g/mol. Its IUPAC name is N-methyl-3-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclobutan-1-amine;2-[4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclohexyl]ethanamine;[4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclohexyl]methanamine;2-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]ethanamine;3-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]propan-1-amine.
| Compound Name | N-methyl-3-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclobutan-1-amine;2-[4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclohexyl]ethanamine;[4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclohexyl]methanamine;2-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]ethanamine;3-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]propan-1-amine |
|---|---|
| PubChem CID | 161439217 |
| Molecular Formula | C115H129F15N30O10S5 |
| Molecular Weight | 2536.80 g/mol |
| Exact Mass | 2534.89 |
| IUPAC Name | N-methyl-3-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclobutan-1-amine;2-[4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclohexyl]ethanamine;[4-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]cyclohexyl]methanamine;2-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]ethanamine;3-[3-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-1-yl]propan-1-amine |
| SMILES | CNC1CC(N2CC(c3ccc(-c4ccc(C(F)(F)F)c(S(C)(=O)=O)c4-c4nn[nH]n4)cc3)C2)C1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(C4CCC(CCN)CC4)C3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(C4CCC(CN)CC4)C3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(CCCN)C3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CN(CCN)C3)cc2)c1-c1nn[nH]n1 |
| InChI | InChI=1S/C26H31F3N6O2S.C25H29F3N6O2S.C23H25F3N6O2S.C21H23F3N6O2S.C20H21F3N6O2S/c1-38(36,37)24-22(26(27,28)29)11-10-21(23(24)25-31-33-34-32-25)18-6-4-17(5-7-18)19-14-35(15-19)20-8-2-16(3-9-20)12-13-30;1-37(35,36)23-21(25(26,27)28)11-10-20(22(23)24-30-32-33-31-24)17-6-4-16(5-7-17)18-13-34(14-18)19-8-2-15(12-29)3-9-19;1-27-16-9-17(10-16)32-11-15(12-32)13-3-5-14(6-4-13)18-7-8-19(23(24,25)26)21(35(2,33)34)20(18)22-28-30-31-29-22;1-33(31,32)19-17(21(22,23)24)8-7-16(18(19)20-26-28-29-27-20)14-5-3-13(4-6-14)15-11-30(12-15)10-2-9-25;1-32(30,31)18-16(20(21,22)23)7-6-15(17(18)19-25-27-28-26-19)13-4-2-12(3-5-13)14-10-29(11-14)9-8-24/h4-7,10-11,16,19-20H,2-3,8-9,12-15,30H2,1H3,(H,31,32,33,34);4-7,10-11,15,18-19H,2-3,8-9,12-14,29H2,1H3,(H,30,31,32,33);3-8,15-17,27H,9-12H2,1-2H3,(H,28,29,30,31);3-8,15H,2,9-12,25H2,1H3,(H,26,27,28,29);2-7,14H,8-11,24H2,1H3,(H,25,26,27,28) |
| InChIKey | VZAXODAMLPZZTH-UHFFFAOYSA-N |
| XLogP | 16.26 |
| TPSA | 575.31 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 175 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2536.80 |
| LogP ≤ 5 | 16.26 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 35 |