C105H124F6N12O10 — CID 164967807
6-(N-benzyl-3,5-ditert-butylanilino)pyridine-3-carboxylic acid;6-[4-cyclopropyl-2-methyl-N,5-di(propan-2-yl)anilino]pyridine-3-carboxylic acid;6-[4-cyclopropyl-2-methyl-N-(2-methylpropyl)-5-propan-2-ylanilino]pyridine-3-carboxylic acid;2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid;2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 164967807) has the molecular formula C105H124F6N12O10 and a molecular weight of 1828.21 g/mol. Its IUPAC name is 6-(N-benzyl-3,5-ditert-butylanilino)pyridine-3-carboxylic acid;6-[4-cyclopropyl-2-methyl-N,5-di(propan-2-yl)anilino]pyridine-3-carboxylic acid;6-[4-cyclopropyl-2-methyl-N-(2-methylpropyl)-5-propan-2-ylanilino]pyridine-3-carboxylic acid;2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid;2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid.
| Compound Name | 6-(N-benzyl-3,5-ditert-butylanilino)pyridine-3-carboxylic acid;6-[4-cyclopropyl-2-methyl-N,5-di(propan-2-yl)anilino]pyridine-3-carboxylic acid;6-[4-cyclopropyl-2-methyl-N-(2-methylpropyl)-5-propan-2-ylanilino]pyridine-3-carboxylic acid;2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid;2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid |
|---|---|
| PubChem CID | 164967807 |
| Molecular Formula | C105H124F6N12O10 |
| Molecular Weight | 1828.21 g/mol |
| Exact Mass | 1826.95 |
| IUPAC Name | 6-(N-benzyl-3,5-ditert-butylanilino)pyridine-3-carboxylic acid;6-[4-cyclopropyl-2-methyl-N,5-di(propan-2-yl)anilino]pyridine-3-carboxylic acid;6-[4-cyclopropyl-2-methyl-N-(2-methylpropyl)-5-propan-2-ylanilino]pyridine-3-carboxylic acid;2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid;2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid |
| SMILES | CC(C)(C)c1cc(N(Cc2ccccc2)c2ccc(C(=O)O)cn2)cc(C(C)(C)C)c1.Cc1cc(C2CC2)c(C(C)C)cc1N(CC(C)C)c1ccc(C(=O)O)cn1.Cc1cc(C2CC2)c(C(C)C)cc1N(c1ccc(C(=O)O)cn1)C(C)C.Cc1cc(N(CC(C)C)c2ncc(C(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(N(c2ncc(C(=O)O)cn2)C(C)C)cc(C(F)(F)F)c1 |
| InChI | InChI=1S/C27H32N2O2.C23H30N2O2.C22H28N2O2.C17H18F3N3O2.C16H16F3N3O2/c1-26(2,3)21-14-22(27(4,5)6)16-23(15-21)29(18-19-10-8-7-9-11-19)24-13-12-20(17-28-24)25(30)31;1-14(2)13-25(22-9-8-18(12-24-22)23(26)27)21-11-19(15(3)4)20(10-16(21)5)17-6-7-17;1-13(2)18-11-20(15(5)10-19(18)16-6-7-16)24(14(3)4)21-9-8-17(12-23-21)22(25)26;1-10(2)9-23(16-21-7-12(8-22-16)15(24)25)14-5-11(3)4-13(6-14)17(18,19)20;1-9(2)22(15-20-7-11(8-21-15)14(23)24)13-5-10(3)4-12(6-13)16(17,18)19/h7-17H,18H2,1-6H3,(H,30,31);8-12,14-15,17H,6-7,13H2,1-5H3,(H,26,27);8-14,16H,6-7H2,1-5H3,(H,25,26);4-8,10H,9H2,1-3H3,(H,24,25);4-9H,1-3H3,(H,23,24) |
| InChIKey | CSBYTZAOPHBOPT-UHFFFAOYSA-N |
| XLogP | 26.58 |
| TPSA | 292.93 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 133 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1828.21 |
| LogP ≤ 5 | 26.58 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 17 |