C117H113Br2Cl4F14N15O24S3 — CID 158529130
N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[(2-chloro-4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-(4-fluorophenoxy)pyridine-4-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-fluoropyridine-4-carboxamide;N-(3-methylbutyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 158529130) has the molecular formula C117H113Br2Cl4F14N15O24S3 and a molecular weight of 2777.06 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[(2-chloro-4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-(4-fluorophenoxy)pyridine-4-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-fluoropyridine-4-carboxamide;N-(3-methylbutyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
| Compound Name | N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[(2-chloro-4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-(4-fluorophenoxy)pyridine-4-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-fluoropyridine-4-carboxamide;N-(3-methylbutyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide |
|---|---|
| PubChem CID | 158529130 |
| Molecular Formula | C117H113Br2Cl4F14N15O24S3 |
| Molecular Weight | 2777.06 g/mol |
| Exact Mass | 2771.41 |
| IUPAC Name | N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[(2-chloro-4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-(4-fluorophenoxy)pyridine-4-carboxamide;N-[(2-chloro-4-methylsulfonylphenyl)methyl]-2-fluoropyridine-4-carboxamide;N-(3-methylbutyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide |
| SMILES | CC(C)CCNC(=O)c1ccc(OCC(F)(F)F)nc1.CCOCCn1cc(C(=O)NCc2ccc(Br)cc2OC(F)(F)F)ccc1=O.CCOCCn1cc(C(=O)NCc2ccc(C#N)cc2Cl)ccc1=O.CCOCCn1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2Cl)ccc1=O.CS(=O)(=O)c1ccc(CNC(=O)c2ccnc(F)c2)c(Cl)c1.CS(=O)(=O)c1ccc(CNC(=O)c2ccnc(Oc3ccc(F)cc3)c2)c(Cl)c1.O=C(NCc1ccc(Br)cc1OC(F)(F)F)c1ccc(OCC(F)(F)F)nc1 |
| InChI | InChI=1S/C20H16ClFN2O4S.C18H18BrF3N2O4.C18H18ClN3O3.C18H21ClN2O5S.C16H11BrF6N2O3.C14H12ClFN2O3S.C13H17F3N2O2/c1-29(26,27)17-7-2-14(18(21)11-17)12-24-20(25)13-8-9-23-19(10-13)28-16-5-3-15(22)4-6-16;1-2-27-8-7-24-11-13(4-6-16(24)25)17(26)23-10-12-3-5-14(19)9-15(12)28-18(20,21)22;1-2-25-8-7-22-12-15(5-6-17(22)23)18(24)21-11-14-4-3-13(10-20)9-16(14)19;1-3-26-9-8-21-12-14(5-7-17(21)22)18(23)20-11-13-4-6-15(10-16(13)19)27(2,24)25;17-11-3-1-9(12(5-11)28-16(21,22)23)6-25-14(26)10-2-4-13(24-7-10)27-8-15(18,19)20;1-22(20,21)11-3-2-10(12(15)7-11)8-18-14(19)9-4-5-17-13(16)6-9;1-9(2)5-6-17-12(19)10-3-4-11(18-7-10)20-8-13(14,15)16/h2-11H,12H2,1H3,(H,24,25);3-6,9,11H,2,7-8,10H2,1H3,(H,23,26);3-6,9,12H,2,7-8,11H2,1H3,(H,21,24);4-7,10,12H,3,8-9,11H2,1-2H3,(H,20,23);1-5,7H,6,8H2,(H,25,26);2-7H,8H2,1H3,(H,18,19);3-4,7,9H,5-6,8H2,1-2H3,(H,17,19) |
| InChIKey | HNDNWJUVXFLGPW-UHFFFAOYSA-N |
| XLogP | 21.31 |
| TPSA | 521.31 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2777.06 |
| LogP ≤ 5 | 21.31 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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