C116H170F12N12O3 — CID 159241103
1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;2-[(3-tert-butyl-5-fluorophenoxy)methyl]-1-methylpyrrolidine;N-(2-tert-butyl-6-fluorophenyl)-N,1-dimethylpyrrolidin-3-amine;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;3-tert-butyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)aniline;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 159241103) has the molecular formula C116H170F12N12O3 and a molecular weight of 2008.69 g/mol. Its IUPAC name is 1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;2-[(3-tert-butyl-5-fluorophenoxy)methyl]-1-methylpyrrolidine;N-(2-tert-butyl-6-fluorophenyl)-N,1-dimethylpyrrolidin-3-amine;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;3-tert-butyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)aniline;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol.
| Compound Name | 1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;2-[(3-tert-butyl-5-fluorophenoxy)methyl]-1-methylpyrrolidine;N-(2-tert-butyl-6-fluorophenyl)-N,1-dimethylpyrrolidin-3-amine;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;3-tert-butyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)aniline;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol |
|---|---|
| PubChem CID | 159241103 |
| Molecular Formula | C116H170F12N12O3 |
| Molecular Weight | 2008.69 g/mol |
| Exact Mass | 2007.33 |
| IUPAC Name | 1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;2-[(3-tert-butyl-5-fluorophenoxy)methyl]-1-methylpyrrolidine;N-(2-tert-butyl-6-fluorophenyl)-N,1-dimethylpyrrolidin-3-amine;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;3-tert-butyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)aniline;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol |
| SMILES | CC(C)(C)c1cc(CN2CC[C@@H](O)C2)cc(C(F)(F)F)c1.CC(C)(C)c1cc(F)cc(Cn2ccnc2)c1.CC(C)(C)c1cc(NCCN2CCOCC2)cc(C(F)(F)F)c1.CN(C)[C@@H]1CCN(Cc2cc(C(C)(C)C)cc(C(F)(F)F)c2)C1.CN1CCC(N(C)c2c(F)cccc2C(C)(C)C)C1.CN1CCCC1COc1cc(F)cc(C(C)(C)C)c1.CN1CCN(Cc2cc(C3CC3)cc(C(C)(C)C)c2)CC1 |
| InChI | InChI=1S/C19H30N2.C18H27F3N2.C17H25F3N2O.C16H22F3NO.C16H25FN2.C16H24FNO.C14H17FN2/c1-19(2,3)18-12-15(11-17(13-18)16-5-6-16)14-21-9-7-20(4)8-10-21;1-17(2,3)14-8-13(9-15(10-14)18(19,20)21)11-23-7-6-16(12-23)22(4)5;1-16(2,3)13-10-14(17(18,19)20)12-15(11-13)21-4-5-22-6-8-23-9-7-22;1-15(2,3)12-6-11(7-13(8-12)16(17,18)19)9-20-5-4-14(21)10-20;1-16(2,3)13-7-6-8-14(17)15(13)19(5)12-9-10-18(4)11-12;1-16(2,3)12-8-13(17)10-15(9-12)19-11-14-6-5-7-18(14)4;1-14(2,3)12-6-11(7-13(15)8-12)9-17-5-4-16-10-17/h11-13,16H,5-10,14H2,1-4H3;8-10,16H,6-7,11-12H2,1-5H3;10-12,21H,4-9H2,1-3H3;6-8,14,21H,4-5,9-10H2,1-3H3;6-8,12H,9-11H2,1-5H3;8-10,14H,5-7,11H2,1-4H3;4-8,10H,9H2,1-3H3/t;16-;;14-;;;/m.1.1.../s1 |
| InChIKey | KUCMBIPQLOLYPX-LSWUDTLZSA-N |
| XLogP | 25.29 |
| TPSA | 97.70 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 143 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2008.69 |
| LogP ≤ 5 | 25.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |