C123H132Cl5F12N7O22 — CID 159236470
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;(2S)-1-[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylamino]-3-methylbutanoic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxamide;methane (PubChem CID 159236470) has the molecular formula C123H132Cl5F12N7O22 and a molecular weight of 2465.68 g/mol. Its IUPAC name is (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;(2S)-1-[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylamino]-3-methylbutanoic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxamide;methane.
| Compound Name | (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;(2S)-1-[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylamino]-3-methylbutanoic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxamide;methane |
|---|---|
| PubChem CID | 159236470 |
| Molecular Formula | C123H132Cl5F12N7O22 |
| Molecular Weight | 2465.68 g/mol |
| Exact Mass | 2461.77 |
| IUPAC Name | (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;(2S)-1-[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylamino]-3-methylbutanoic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxamide;methane |
| SMILES | C.CC(C)[C@@H](C(=O)O)N(C)C(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F.CCOc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.NC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F.O=C(CC(CC1CC1)C(=O)O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)cc(Cl)c3)CC2)cc1F |
| InChI | InChI=1S/C28H31ClF2N2O4.C28H35FO4.C24H24ClF4NO5.C23H21ClF4N2O4.C19H17Cl2FN2O5.CH4/c29-20-10-18(11-21(30)12-20)15-32-8-5-17(6-9-32)16-37-26-14-24(31)23(13-22(26)19-3-4-19)27(34)33-7-1-2-25(33)28(35)36;29-24-11-26(33-15-28-12-17-5-18(13-28)7-19(6-17)14-28)22(20-3-4-20)10-23(24)25(30)9-21(27(31)32)8-16-1-2-16;1-12(2)21(23(32)33)30(3)22(31)19-10-18(13-4-5-13)14(6-20(19)26)11-34-16-7-15(25)8-17(9-16)35-24(27,28)29;24-14-7-15(9-16(8-14)34-23(26,27)28)33-11-13-6-19(25)18(10-17(13)12-3-4-12)22(32)30-5-1-2-20(30)21(29)31;1-2-28-17-13(21)6-10(9-23-17)29-16-8-14(22)11(7-12(16)20)18(25)24-5-3-4-15(24)19(26)27;/h10-14,17,19,25H,1-9,15-16H2,(H,35,36);10-11,16-21H,1-9,12-15H2,(H,31,32);6-10,12-13,21H,4-5,11H2,1-3H3,(H,32,33);6-10,12,20H,1-5,11H2,(H2,29,31);6-9,15H,2-5H2,1H3,(H,26,27);1H4/t25-;;21-;20-;15-;/m0.000./s1 |
| InChIKey | KTNPCXWLYNICQW-GDFXQECTSA-N |
| XLogP | 27.83 |
| TPSA | 380.57 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 169 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2465.68 |
| LogP ≤ 5 | 27.83 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 20 |