C84H111F13N12O4 — CID 161461915
N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 161461915) has the molecular formula C84H111F13N12O4 and a molecular weight of 1599.87 g/mol. Its IUPAC name is N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.
| Compound Name | N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine |
|---|---|
| PubChem CID | 161461915 |
| Molecular Formula | C84H111F13N12O4 |
| Molecular Weight | 1599.87 g/mol |
| Exact Mass | 1598.86 |
| IUPAC Name | N-[[4-[2,3-dimethyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-3-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-methoxy-4-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine |
| SMILES | CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OC(C)C)c(C)c1C.CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCCC)c1F.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(CC(C)C)cc1OC.CCCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)cc(Oc2ccccc2)c1C |
| InChI | InChI=1S/C23H26F3N3O.2C21H30F3N3O.C19H25F4N3O/c1-4-5-11-29(3)15-17-14-27-28-22(17)20-12-18(23(24,25)26)13-21(16(20)2)30-19-9-7-6-8-10-19;1-7-8-9-27(6)12-19-17(11-25-26-19)16-10-18(21(22,23)24)20(28-13(2)3)15(5)14(16)4;1-6-7-8-27(4)13-16-12-25-26-20(16)17-11-18(21(22,23)24)15(9-14(2)3)10-19(17)28-5;1-4-6-7-26(3)12-16-15(11-24-25-16)14-9-13(19(21,22)23)10-17(18(14)20)27-8-5-2/h6-10,12-14H,4-5,11,15H2,1-3H3,(H,27,28);10-11,13H,7-9,12H2,1-6H3,(H,25,26);10-12,14H,6-9,13H2,1-5H3,(H,25,26);9-11H,4-8,12H2,1-3H3,(H,24,25) |
| InChIKey | WBXSTWXFPKFPJS-UHFFFAOYSA-N |
| XLogP | 22.95 |
| TPSA | 164.60 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 113 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1599.87 |
| LogP ≤ 5 | 22.95 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |