[(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C87H85F15N22O4 — CID 158437310

About [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 158437310) has the molecular formula C87H85F15N22O4 and a molecular weight of 1787.76 g/mol. Its IUPAC name is [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

• Compound Name: [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
• PubChem CID: 158437310
• Molecular Formula: C87H85F15N22O4
• Molecular Weight: 1787.76 g/mol
• Exact Mass: 1786.69
• IUPAC Name: [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
• SMILES: CCCc1cnc2nc(C(=O)N3C[C@@H]4CN(c5cc(F)ccc5C(F)(F)F)C[C@@H]4C3)nn2c1.CCCc1cnc2nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nn2c1.CCCc1cnc2nc(C(=O)N3C[C@H]4CC(c5cc(F)ccc5C(F)(F)F)C[C@H]4C3)nn2c1.O=C(c1nc2ncccn2n1)N1C[C@H]2CC(c3cc(F)ccc3C(F)(F)F)C[C@H]2C1
• InChI: InChI=1S/C23H23F4N5O.C22H22F4N6O.C22H23F3N6O.C20H17F4N5O/c1-2-3-13-9-28-22-29-20(30-32(22)10-13)21(33)31-11-15-6-14(7-16(15)12-31)18-8-17(24)4-5-19(18)23(25,26)27;1-2-3-13-7-27-21-28-19(29-32(21)8-13)20(33)31-11-14-9-30(10-15(14)12-31)18-6-16(23)4-5-17(18)22(24,25)26;1-2-5-14-8-26-21-27-19(28-31(21)9-14)20(32)30-12-15-10-29(11-16(15)13-30)18-7-4-3-6-17(18)22(23,24)25;21-14-2-3-16(20(22,23)24)15(8-14)11-6-12-9-28(10-13(12)7-11)18(30)17-26-19-25-4-1-5-29(19)27-17/h4-5,8-10,14-16H,2-3,6-7,11-12H2,1H3;4-8,14-15H,2-3,9-12H2,1H3;3-4,6-9,15-16H,2,5,10-13H2,1H3;1-5,8,11-13H,6-7,9-10H2/t14?,15-,16+;14-,15+;15-,16+;11?,12-,13+
• InChIKey: HCJTWLCYVCVHCF-BCTOELOCSA-N
• XLogP: 14.80
• TPSA: 260.04 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1787.76
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?

The IUPAC name of [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 158437310) is [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

What is the SMILES notation for [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?

The canonical SMILES for [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is CCCc1cnc2nc(C(=O)N3C[C@@H]4CN(c5cc(F)ccc5C(F)(F)F)C[C@@H]4C3)nn2c1.CCCc1cnc2nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nn2c1.CCCc1cnc2nc(C(=O)N3C[C@H]4CC(c5cc(F)ccc5C(F)(F)F)C[C@H]4C3)nn2c1.O=C(c1nc2ncccn2n1)N1C[C@H]2CC(c3cc(F)ccc3C(F)(F)F)C[C@H]2C1.

What is the InChIKey of [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?

The InChIKey is HCJTWLCYVCVHCF-BCTOELOCSA-N. The full InChI is InChI=1S/C23H23F4N5O.C22H22F4N6O.C22H23F3N6O.C20H17F4N5O/c1-2-3-13-9-28-22-29-20(30-32(22)10-13)21(33)31-11-15-6-14(7-16(15)12-31)18-8-17(24)4-5-19(18)23(25,26)27;1-2-3-13-7-27-21-28-19(29-32(21)8-13)20(33)31-11-14-9-30(10-15(14)12-31)18-6-16(23)4-5-17(18)22(24,25)26;1-2-5-14-8-26-21-27-19(28-31(21)9-14)20(32)30-12-15-10-29(11-16(15)13-30)18-7-4-3-6-17(18)22(23,24)25;21-14-2-3-16(20(22,23)24)15(8-14)11-6-12-9-28(10-13(12)7-11)18(30)17-26-19-25-4-1-5-29(19)27-17/h4-5,8-10,14-16H,2-3,6-7,11-12H2,1H3;4-8,14-15H,2-3,9-12H2,1H3;3-4,6-9,15-16H,2,5,10-13H2,1H3;1-5,8,11-13H,6-7,9-10H2/t14?,15-,16+;14-,15+;15-,16+;11?,12-,13+.

What are the key properties of [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?

[(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 1787.76 g/mol, XLogP of 14.80, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 158437310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).