bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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

C86H84F12N20O4 — CID 160987844

About bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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

bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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 (PubChem CID 160987844) has the molecular formula C86H84F12N20O4 and a molecular weight of 1689.73 g/mol. Its IUPAC name is bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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.

Molecular Properties

• Compound Name: bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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
• PubChem CID: 160987844
• Molecular Formula: C86H84F12N20O4
• Molecular Weight: 1689.73 g/mol
• Exact Mass: 1688.68
• IUPAC Name: bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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
• SMILES: CCCc1cnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn2c1.Cc1ccnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn12.Cc1cnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn2c1.Cc1cnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn2c1
• InChI: InChI=1S/C23H24F3N5O.3C21H20F3N5O/c1-2-5-14-10-27-22-28-20(29-31(22)11-14)21(32)30-12-16-8-15(9-17(16)13-30)18-6-3-4-7-19(18)23(24,25)26;2*1-12-8-25-20-26-18(27-29(20)9-12)19(30)28-10-14-6-13(7-15(14)11-28)16-4-2-3-5-17(16)21(22,23)24;1-12-6-7-25-20-26-18(27-29(12)20)19(30)28-10-14-8-13(9-15(14)11-28)16-4-2-3-5-17(16)21(22,23)24/h3-4,6-7,10-11,15-17H,2,5,8-9,12-13H2,1H3;2*2-5,8-9,13-15H,6-7,10-11H2,1H3;2-7,13-15H,8-11H2,1H3/t15?,16-,17+;3*13?,14-,15+
• InChIKey: TUFGBHVGCNOTLB-ZFTOGGTFSA-N
• XLogP: 15.51
• TPSA: 253.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.73
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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?

The IUPAC name of bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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 (CID 160987844) is bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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.

What is the SMILES notation for bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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?

The canonical SMILES for bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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 is CCCc1cnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn2c1.Cc1ccnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn12.Cc1cnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn2c1.Cc1cnc2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nn2c1.

What is the InChIKey of bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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?

The InChIKey is TUFGBHVGCNOTLB-ZFTOGGTFSA-N. The full InChI is InChI=1S/C23H24F3N5O.3C21H20F3N5O/c1-2-5-14-10-27-22-28-20(29-31(22)11-14)21(32)30-12-16-8-15(9-17(16)13-30)18-6-3-4-7-19(18)23(24,25)26;2*1-12-8-25-20-26-18(27-29(20)9-12)19(30)28-10-14-6-13(7-15(14)11-28)16-4-2-3-5-17(16)21(22,23)24;1-12-6-7-25-20-26-18(27-29(12)20)19(30)28-10-14-8-13(9-15(14)11-28)16-4-2-3-5-17(16)21(22,23)24/h3-4,6-7,10-11,15-17H,2,5,8-9,12-13H2,1H3;2*2-5,8-9,13-15H,6-7,10-11H2,1H3;2-7,13-15H,8-11H2,1H3/t15?,16-,17+;3*13?,14-,15+.

What are the key properties of bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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?

bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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 has a molecular weight of 1689.73 g/mol, XLogP of 15.51, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone);[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-[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 is sourced from PubChem (CID 160987844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).