C149H209ClF16N10O7S — CID 161253234
4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methyl-1,4-diazepane;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide (PubChem CID 161253234) has the molecular formula C149H209ClF16N10O7S and a molecular weight of 2623.86 g/mol. Its IUPAC name is 4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methyl-1,4-diazepane;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide.
| Compound Name | 4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methyl-1,4-diazepane;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide |
|---|---|
| PubChem CID | 161253234 |
| Molecular Formula | C149H209ClF16N10O7S |
| Molecular Weight | 2623.86 g/mol |
| Exact Mass | 2621.55 |
| IUPAC Name | 4-[(4-tert-butyl-2-chlorophenyl)methyl]morpholine;1-(5-tert-butyl-2-fluorophenyl)-2-phenylethanone;(5-tert-butyl-2-fluorophenyl)-pyrrolidin-1-ylmethanone;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methyl-1,4-diazepane;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-propan-2-ylpiperazine;1,3-di(propan-2-yl)benzene;fluoromethane;N-(2-hydroxyethyl)-2-propan-2-ylbenzamide |
| SMILES | CC(C)(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)(C)c1ccc(CN2CCOCC2)c(Cl)c1.CC(C)(C)c1ccc(F)c(C(=O)Cc2ccccc2)c1.CC(C)(C)c1ccc(F)c(C(=O)N2CCCC2)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)N1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.CC(C)c1cccc(C(C)C)c1.CC(C)c1ccccc1C(=O)NCCO.CF.CN1CCCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(C(C)(C)C)cc2C(F)(F)F)CC1 |
| InChI | InChI=1S/C19H29F3N2.C18H27F3N2.C18H19FO.C17H25F3N2.C15H22ClNO.C15H20FNO.C12H17NO2.C12H18.C11H12F4.C11H17NO2S.CH3F/c1-14(2)24-10-8-23(9-11-24)13-15-6-7-16(18(3,4)5)12-17(15)19(20,21)22;1-17(2,3)15-7-6-14(16(12-15)18(19,20)21)13-23-9-5-8-22(4)10-11-23;1-18(2,3)14-9-10-16(19)15(12-14)17(20)11-13-7-5-4-6-8-13;1-16(2,3)14-6-5-13(15(11-14)17(18,19)20)12-22-9-7-21(4)8-10-22;1-15(2,3)13-5-4-12(14(16)10-13)11-17-6-8-18-9-7-17;1-15(2,3)11-6-7-13(16)12(10-11)14(18)17-8-4-5-9-17;1-9(2)10-5-3-4-6-11(10)12(15)13-7-8-14;1-9(2)11-6-5-7-12(8-11)10(3)4;1-10(2,3)7-4-8(11(13,14)15)6-9(12)5-7;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-2/h6-7,12,14H,8-11,13H2,1-5H3;6-7,12H,5,8-11,13H2,1-4H3;4-10,12H,11H2,1-3H3;5-6,11H,7-10,12H2,1-4H3;4-5,10H,6-9,11H2,1-3H3;6-7,10H,4-5,8-9H2,1-3H3;3-6,9,14H,7-8H2,1-2H3,(H,13,15);5-10H,1-4H3;4-6H,1-3H3;5-8,12H,1-4H3;1H3 |
| InChIKey | VBNZXGLSGWBXJW-UHFFFAOYSA-N |
| XLogP | 36.35 |
| TPSA | 164.79 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 184 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2623.86 |
| LogP ≤ 5 | 36.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |