C66H68F12N12O4 — CID 159198203
[3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone;[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone;piperidin-1-yl-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanone;piperidin-1-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanone (PubChem CID 159198203) has the molecular formula C66H68F12N12O4 and a molecular weight of 1321.33 g/mol. Its IUPAC name is [3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone;[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone;piperidin-1-yl-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanone;piperidin-1-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanone.
| Compound Name | [3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone;[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone;piperidin-1-yl-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanone;piperidin-1-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanone |
|---|---|
| PubChem CID | 159198203 |
| Molecular Formula | C66H68F12N12O4 |
| Molecular Weight | 1321.33 g/mol |
| Exact Mass | 1320.53 |
| IUPAC Name | [3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone;[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone;piperidin-1-yl-[3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanone;piperidin-1-yl-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanone |
| SMILES | Cn1nc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1C(F)(F)F.Cn1nc(-c2cccc(C(=O)N3CCCCC3)c2)cc1C(F)(F)F.O=C(c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1)N1CCCCC1.O=C(c1cccc(-c2cc(C(F)(F)F)[nH]n2)c1)N1CCCCC1 |
| InChI | InChI=1S/2C17H18F3N3O.2C16H16F3N3O/c1-22-15(17(18,19)20)11-14(21-22)12-5-7-13(8-6-12)16(24)23-9-3-2-4-10-23;1-22-15(17(18,19)20)11-14(21-22)12-6-5-7-13(10-12)16(24)23-8-3-2-4-9-23;17-16(18,19)14-10-13(20-21-14)11-4-6-12(7-5-11)15(23)22-8-2-1-3-9-22;17-16(18,19)14-10-13(20-21-14)11-5-4-6-12(9-11)15(23)22-7-2-1-3-8-22/h5-8,11H,2-4,9-10H2,1H3;5-7,10-11H,2-4,8-9H2,1H3;4-7,10H,1-3,8-9H2,(H,20,21);4-6,9-10H,1-3,7-8H2,(H,20,21) |
| InChIKey | KOYAHOLQGXYUIU-UHFFFAOYSA-N |
| XLogP | 14.91 |
| TPSA | 174.24 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 94 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1321.33 |
| LogP ≤ 5 | 14.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |