Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone
C154H154F24N24O8 — CID 159314311
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.O=C(C1=CCN=N1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1cccnn1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1cnccn1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1ncccn1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1ncn[nH]1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H21F3N2O3.2C20H22F3N3.3C19H18F3N3O.C18H18F3N3O.C17H17F3N4O/c23-22(24,25)18-7-3-1-5-16(18)13-9-14-11-27(12-15(14)10-13)21(30)26-19-8-4-2-6-17(19)20(28)29;2*1-12-7-13(2)25-19(24-12)26-10-15-8-14(9-16(15)11-26)17-5-3-4-6-18(17)20(21,22)23;20-19(21,22)16-5-2-1-4-15(16)12-8-13-10-25(11-14(13)9-12)18(26)17-23-6-3-7-24-17;20-19(21,22)16-5-2-1-4-15(16)12-8-13-10-25(11-14(13)9-12)18(26)17-6-3-7-23-24-17;20-19(21,22)16-4-2-1-3-15(16)12-7-13-10-25(11-14(13)8-12)18(26)17-9-23-5-6-24-17;19-18(20,21)15-4-2-1-3-14(15)11-7-12-9-24(10-13(12)8-11)17(25)16-5-6-22-23-16;18-17(19,20)14-4-2-1-3-13(14)10-5-11-7-24(8-12(11)6-10)16(25)15-21-9-22-23-15/h1-8,13-15H,9-12H2,(H,26,30)(H,28,29);2*3-7,14-16H,8-11H2,1-2H3;2*1-7,12-14H,8-11H2;1-6,9,12-14H,7-8,10-11H2;1-5,11-13H,6-10H2;1-4,9-12H,5-8H2,(H,21,22,23)/t13?,14-,15+;2*14?,15-,16+;3*12?,13-,14+;11?,12-,13+;10?,11-,12+
InChIKeyLCYCZQDOTKKLNO-CTALVZBKSA-N
MW2925.04 g/mol
LogP32.93
Rot. Bonds17
About Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone
Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 159314311) has the molecular formula C154H154F24N24O8 and a molecular weight of 2925.04 g/mol. Its IUPAC name is bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone.
Molecular Properties
| Compound Name | Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone |
|---|---|
| PubChem CID | 159314311 |
| Molecular Formula | C154H154F24N24O8 |
| Molecular Weight | 2925.04 g/mol |
| Exact Mass | 2923.20 |
| IUPAC Name | bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone |
| SMILES | Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.O=C(C1=CCN=N1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1cccnn1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1cnccn1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1ncccn1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1ncn[nH]1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1 |
| InChI | InChI=1S/C22H21F3N2O3.2C20H22F3N3.3C19H18F3N3O.C18H18F3N3O.C17H17F3N4O/c23-22(24,25)18-7-3-1-5-16(18)13-9-14-11-27(12-15(14)10-13)21(30)26-19-8-4-2-6-17(19)20(28)29;2*1-12-7-13(2)25-19(24-12)26-10-15-8-14(9-16(15)11-26)17-5-3-4-6-18(17)20(21,22)23;20-19(21,22)16-5-2-1-4-15(16)12-8-13-10-25(11-14(13)9-12)18(26)17-23-6-3-7-24-17;20-19(21,22)16-5-2-1-4-15(16)12-8-13-10-25(11-14(13)9-12)18(26)17-6-3-7-23-24-17;20-19(21,22)16-4-2-1-3-15(16)12-7-13-10-25(11-14(13)8-12)18(26)17-9-23-5-6-24-17;19-18(20,21)15-4-2-1-3-14(15)11-7-12-9-24(10-13(12)8-11)17(25)16-5-6-22-23-16;18-17(19,20)14-4-2-1-3-13(14)10-5-11-7-24(8-12(11)6-10)16(25)15-21-9-22-23-15/h1-8,13-15H,9-12H2,(H,26,30)(H,28,29);2*3-7,14-16H,8-11H2,1-2H3;2*1-7,12-14H,8-11H2;1-6,9,12-14H,7-8,10-11H2;1-5,11-13H,6-10H2;1-4,9-12H,5-8H2,(H,21,22,23)/t13?,14-,15+;2*14?,15-,16+;3*12?,13-,14+;11?,12-,13+;10?,11-,12+ |
| InChIKey | LCYCZQDOTKKLNO-CTALVZBKSA-N |
| XLogP | 32.93 |
| TPSA | 372.86 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 210 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2925.04 |
| LogP ≤ 5 | 32.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 159314311) is bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone is Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.O=C(C1=CCN=N1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1cccnn1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1cnccn1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1ncccn1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1ncn[nH]1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is LCYCZQDOTKKLNO-CTALVZBKSA-N. The full InChI is InChI=1S/C22H21F3N2O3.2C20H22F3N3.3C19H18F3N3O.C18H18F3N3O.C17H17F3N4O/c23-22(24,25)18-7-3-1-5-16(18)13-9-14-11-27(12-15(14)10-13)21(30)26-19-8-4-2-6-17(19)20(28)29;2*1-12-7-13(2)25-19(24-12)26-10-15-8-14(9-16(15)11-26)17-5-3-4-6-18(17)20(21,22)23;20-19(21,22)16-5-2-1-4-15(16)12-8-13-10-25(11-14(13)9-12)18(26)17-23-6-3-7-24-17;20-19(21,22)16-5-2-1-4-15(16)12-8-13-10-25(11-14(13)9-12)18(26)17-6-3-7-23-24-17;20-19(21,22)16-4-2-1-3-15(16)12-7-13-10-25(11-14(13)8-12)18(26)17-9-23-5-6-24-17;19-18(20,21)15-4-2-1-3-14(15)11-7-12-9-24(10-13(12)8-11)17(25)16-5-6-22-23-16;18-17(19,20)14-4-2-1-3-13(14)10-5-11-7-24(8-12(11)6-10)16(25)15-21-9-22-23-15/h1-8,13-15H,9-12H2,(H,26,30)(H,28,29);2*3-7,14-16H,8-11H2,1-2H3;2*1-7,12-14H,8-11H2;1-6,9,12-14H,7-8,10-11H2;1-5,11-13H,6-10H2;1-4,9-12H,5-8H2,(H,21,22,23)/t13?,14-,15+;2*14?,15-,16+;3*12?,13-,14+;11?,12-,13+;10?,11-,12+.
What are the key properties of Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone?
Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 2925.04 g/mol, XLogP of 32.93, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for Bis((3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole);2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoic acid;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3H-pyrazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 159314311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159314311 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.