N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

C27H38F3N3O4 — CID 11649385

About N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11649385) has the molecular formula C27H38F3N3O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11649385
• Molecular Formula: C27H38F3N3O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.28
• IUPAC Name: N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCCC(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H37N3O2.C2HF3O2/c1-2-8-24(29)28-17-21-15-27(16-22(21)18-28)14-13-23(19-9-4-3-5-10-19)26-25(30)20-11-6-7-12-20;3-2(4,5)1(6)7/h3-5,9-10,20-23H,2,6-8,11-18H2,1H3,(H,26,30);(H,6,7)/t21-,22?,23?;/m0./s1
• InChIKey: SHHMXMFADJYFCX-CVPHZBIISA-N
• XLogP: 4.25
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (CID 11649385) is N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is CCCC(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SHHMXMFADJYFCX-CVPHZBIISA-N. The full InChI is InChI=1S/C25H37N3O2.C2HF3O2/c1-2-8-24(29)28-17-21-15-27(16-22(21)18-28)14-13-23(19-9-4-3-5-10-19)26-25(30)20-11-6-7-12-20;3-2(4,5)1(6)7/h3-5,9-10,20-23H,2,6-8,11-18H2,1H3,(H,26,30);(H,6,7)/t21-,22?,23?;/m0./s1.

What are the key properties of N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?

N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.61 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11649385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).