C168H136Cl8F24N40O32 — CID 158631808
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyridine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyrimidine-2-carboxamide;6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyrimidine-4-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyridine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide;6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-4-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxy-1,3,5-triazine-2-carboxamide (PubChem CID 158631808) has the molecular formula C168H136Cl8F24N40O32 and a molecular weight of 3966.76 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyridine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyrimidine-2-carboxamide;6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyrimidine-4-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyridine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide;6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-4-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxy-1,3,5-triazine-2-carboxamide.
| Compound Name | 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyridine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyrimidine-2-carboxamide;6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyrimidine-4-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyridine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide;6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-4-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxy-1,3,5-triazine-2-carboxamide |
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| PubChem CID | 158631808 |
| Molecular Formula | C168H136Cl8F24N40O32 |
| Molecular Weight | 3966.76 g/mol |
| Exact Mass | 3960.74 |
| IUPAC Name | 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyridine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyrimidine-2-carboxamide;6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxypyrimidine-4-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyridine-2-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide;6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-4-carboxamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxy-1,3,5-triazine-2-carboxamide |
| SMILES | CCONC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)ccn1.CCONC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)ncn1.CCONC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)n1.CCONC(=O)c1ncnc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)n1.Cc1cc(Oc2cc(C(=O)NO)ncn2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.Cc1cc(Oc2ccnc(C(=O)NO)c2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.Cc1cc(Oc2ccnc(C(=O)NO)n2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.Cc1cc(Oc2ncnc(C(=O)NO)n2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 |
| InChI | InChI=1S/C23H20ClF3N4O4.2C22H19ClF3N5O4.C21H18ClF3N6O4.C21H16ClF3N4O4.2C20H15ClF3N5O4.C19H14ClF3N6O4/c1-3-34-31-21(32)20-12-16(8-9-28-20)35-15-5-7-19(13(2)10-15)30-22(33)29-14-4-6-18(24)17(11-14)23(25,26)27;1-3-34-31-20(32)18-10-19(28-11-27-18)35-14-5-7-17(12(2)8-14)30-21(33)29-13-4-6-16(23)15(9-13)22(24,25)26;1-3-34-31-20(32)19-27-9-8-18(30-19)35-14-5-7-17(12(2)10-14)29-21(33)28-13-4-6-16(23)15(11-13)22(24,25)26;1-3-34-31-18(32)17-26-10-27-20(30-17)35-13-5-7-16(11(2)8-13)29-19(33)28-12-4-6-15(22)14(9-12)21(23,24)25;1-11-8-13(33-14-6-7-26-18(10-14)19(30)29-32)3-5-17(11)28-20(31)27-12-2-4-16(22)15(9-12)21(23,24)25;1-10-6-12(33-17-8-16(18(30)29-32)25-9-26-17)3-5-15(10)28-19(31)27-11-2-4-14(21)13(7-11)20(22,23)24;1-10-8-12(33-16-6-7-25-17(28-16)18(30)29-32)3-5-15(10)27-19(31)26-11-2-4-14(21)13(9-11)20(22,23)24;1-9-6-11(33-18-25-8-24-15(28-18)16(30)29-32)3-5-14(9)27-17(31)26-10-2-4-13(20)12(7-10)19(21,22)23/h4-12H,3H2,1-2H3,(H,31,32)(H2,29,30,33);4-11H,3H2,1-2H3,(H,31,32)(H2,29,30,33);4-11H,3H2,1-2H3,(H,31,32)(H2,28,29,33);4-10H,3H2,1-2H3,(H,31,32)(H2,28,29,33);2-10,32H,1H3,(H,29,30)(H2,27,28,31);2-9,32H,1H3,(H,29,30)(H2,27,28,31);2-9,32H,1H3,(H,29,30)(H2,26,27,31);2-8,32H,1H3,(H,29,30)(H2,26,27,31) |
| InChIKey | HZHDAUSXAYTBLP-UHFFFAOYSA-N |
| XLogP | 42.35 |
| TPSA | 959.76 Ų |
| H-Bond Donors | 28 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 272 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3966.76 |
| LogP ≤ 5 | 42.35 |
| H-Bond Donors ≤ 5 | 28 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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