C125H144F15N29O11S5 — CID 160771280
1-(azetidin-3-ylmethyl)-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidine;1-(cyclohexylmethyl)-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidine;1-[[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]methyl]cyclopropan-1-amine;(2R)-2-[[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]methyl]morpholine;4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]-1-(pyrrolidin-2-ylmethyl)piperidine (PubChem CID 160771280) has the molecular formula C125H144F15N29O11S5 and a molecular weight of 2674.02 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidine;1-(cyclohexylmethyl)-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidine;1-[[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]methyl]cyclopropan-1-amine;(2R)-2-[[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]methyl]morpholine;4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]-1-(pyrrolidin-2-ylmethyl)piperidine.
| Compound Name | 1-(azetidin-3-ylmethyl)-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidine;1-(cyclohexylmethyl)-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidine;1-[[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]methyl]cyclopropan-1-amine;(2R)-2-[[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]methyl]morpholine;4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]-1-(pyrrolidin-2-ylmethyl)piperidine |
|---|---|
| PubChem CID | 160771280 |
| Molecular Formula | C125H144F15N29O11S5 |
| Molecular Weight | 2674.02 g/mol |
| Exact Mass | 2672.00 |
| IUPAC Name | 1-(azetidin-3-ylmethyl)-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidine;1-(cyclohexylmethyl)-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidine;1-[[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]methyl]cyclopropan-1-amine;(2R)-2-[[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]methyl]morpholine;4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]-1-(pyrrolidin-2-ylmethyl)piperidine |
| SMILES | CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4(N)CC4)CC3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CCCCC4)CC3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CCCN4)CC3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CNC4)CC3)cc2)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(C[C@H]4CNCCO4)CC3)cc2)c1-c1nn[nH]n1 |
| InChI | InChI=1S/C27H32F3N5O2S.C25H29F3N6O3S.C25H29F3N6O2S.2C24H27F3N6O2S/c1-38(36,37)25-23(27(28,29)30)12-11-22(24(25)26-31-33-34-32-26)21-9-7-19(8-10-21)20-13-15-35(16-14-20)17-18-5-3-2-4-6-18;1-38(35,36)23-21(25(26,27)28)7-6-20(22(23)24-30-32-33-31-24)18-4-2-16(3-5-18)17-8-11-34(12-9-17)15-19-14-29-10-13-37-19;1-37(35,36)23-21(25(26,27)28)9-8-20(22(23)24-30-32-33-31-24)18-6-4-16(5-7-18)17-10-13-34(14-11-17)15-19-3-2-12-29-19;1-36(34,35)21-19(24(25,26)27)7-6-18(20(21)22-29-31-32-30-22)17-4-2-15(3-5-17)16-8-12-33(13-9-16)14-23(28)10-11-23;1-36(34,35)22-20(24(25,26)27)7-6-19(21(22)23-29-31-32-30-23)18-4-2-16(3-5-18)17-8-10-33(11-9-17)14-15-12-28-13-15/h7-12,18,20H,2-6,13-17H2,1H3,(H,31,32,33,34);2-7,17,19,29H,8-15H2,1H3,(H,30,31,32,33);4-9,17,19,29H,2-3,10-15H2,1H3,(H,30,31,32,33);2-7,16H,8-14,28H2,1H3,(H,29,30,31,32);2-7,15,17,28H,8-14H2,1H3,(H,29,30,31,32)/t;19-;;;/m.1.../s1 |
| InChIKey | RZISUKUYKMYGIY-HHZPVKHOSA-N |
| XLogP | 19.71 |
| TPSA | 530.54 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 185 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2674.02 |
| LogP ≤ 5 | 19.71 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 35 |