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

C₈₃H₇₈F₁₂N₂₀O₄ — CID 157078919

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

[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5,7-dimethyl-[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[4,3-a]pyrimidin-3-yl)methanone;[(3aR,6aS)-5-[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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone (PubChem CID 157078919) has the molecular formula C₈₃H₇₈F₁₂N₂₀O₄ and a molecular weight of 1647.65 g/mol. Its IUPAC name is [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5,7-dimethyl-[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[4,3-a]pyrimidin-3-yl)methanone;[(3aR,6aS)-5-[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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5,7-dimethyl-[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[4,3-a]pyrimidin-3-yl)methanone;[(3aR,6aS)-5-[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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
• PubChem CID: 157078919
• Molecular Formula: C₈₃H₇₈F₁₂N₂₀O₄
• Molecular Weight: 1647.65 g/mol
• Exact Mass: 1646.63
• IUPAC Name: [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5,7-dimethyl-[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[4,3-a]pyrimidin-3-yl)methanone;[(3aR,6aS)-5-[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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
• SMILES: Cc1cc(C)n2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nc2n1.Cc1ccn2c(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nnc2n1.O=C(c1nc2ncccn2n1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1nnc2ncccn12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
• InChI: InChI=1S/C22H22F3N5O.C21H20F3N5O.2C20H18F3N5O/c1-12-7-13(2)30-21(26-12)27-19(28-30)20(31)29-10-15-8-14(9-16(15)11-29)17-5-3-4-6-18(17)22(23,24)25;1-12-6-7-29-18(26-27-20(29)25-12)19(30)28-10-14-8-13(9-15(14)11-28)16-4-2-3-5-17(16)21(22,23)24;21-20(22,23)16-5-2-1-4-15(16)12-8-13-10-27(11-14(13)9-12)18(29)17-25-26-19-24-6-3-7-28(17)19;21-20(22,23)16-5-2-1-4-15(16)12-8-13-10-27(11-14(13)9-12)18(29)17-25-19-24-6-3-7-28(19)26-17/h3-7,14-16H,8-11H2,1-2H3;2-7,13-15H,8-11H2,1H3;2*1-7,12-14H,8-11H2/t14?,15-,16+;13?,14-,15+;2*12?,13-,14+
• InChIKey: ADHKOJPLJCTPET-WVGIBXBASA-N
• XLogP: 14.56
• TPSA: 253.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.65
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5,7-dimethyl-[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[4,3-a]pyrimidin-3-yl)methanone;[(3aR,6aS)-5-[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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone (CID 157078919) is [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5,7-dimethyl-[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[4,3-a]pyrimidin-3-yl)methanone;[(3aR,6aS)-5-[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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone.

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

The canonical SMILES for [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5,7-dimethyl-[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[4,3-a]pyrimidin-3-yl)methanone;[(3aR,6aS)-5-[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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone is Cc1cc(C)n2nc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nc2n1.Cc1ccn2c(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)nnc2n1.O=C(c1nc2ncccn2n1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1nnc2ncccn12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.

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

The InChIKey is ADHKOJPLJCTPET-WVGIBXBASA-N. The full InChI is InChI=1S/C22H22F3N5O.C21H20F3N5O.2C20H18F3N5O/c1-12-7-13(2)30-21(26-12)27-19(28-30)20(31)29-10-15-8-14(9-16(15)11-29)17-5-3-4-6-18(17)22(23,24)25;1-12-6-7-29-18(26-27-20(29)25-12)19(30)28-10-14-8-13(9-15(14)11-28)16-4-2-3-5-17(16)21(22,23)24;21-20(22,23)16-5-2-1-4-15(16)12-8-13-10-27(11-14(13)9-12)18(29)17-25-26-19-24-6-3-7-28(17)19;21-20(22,23)16-5-2-1-4-15(16)12-8-13-10-27(11-14(13)9-12)18(29)17-25-19-24-6-3-7-28(19)26-17/h3-7,14-16H,8-11H2,1-2H3;2-7,13-15H,8-11H2,1H3;2*1-7,12-14H,8-11H2/t14?,15-,16+;13?,14-,15+;2*12?,13-,14+.

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

[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5,7-dimethyl-[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[4,3-a]pyrimidin-3-yl)methanone;[(3aR,6aS)-5-[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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone has a molecular weight of 1647.65 g/mol, XLogP of 14.56, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5,7-dimethyl-[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[4,3-a]pyrimidin-3-yl)methanone;[(3aR,6aS)-5-[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)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 157078919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157078919 — identifiers, structure, computed properties (public domain)

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