3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

C28H35F3N4OS — CID 58576887

About 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58576887) has the molecular formula C28H35F3N4OS and a molecular weight of 532.68 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
• PubChem CID: 58576887
• Molecular Formula: C28H35F3N4OS
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.25
• IUPAC Name: 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
• SMILES: Cc1ccc(N2CC3CN(CCC(=O)N4CCC(Nc5ccc(SC(F)(F)F)cc5)CC4)CC3C2)cc1
• InChI: InChI=1S/C28H35F3N4OS/c1-20-2-6-25(7-3-20)35-18-21-16-33(17-22(21)19-35)13-12-27(36)34-14-10-24(11-15-34)32-23-4-8-26(9-5-23)37-28(29,30)31/h2-9,21-22,24,32H,10-19H2,1H3
• InChIKey: UTRXJCNRJASMCP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (CID 58576887) is 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is Cc1ccc(N2CC3CN(CCC(=O)N4CCC(Nc5ccc(SC(F)(F)F)cc5)CC4)CC3C2)cc1.

What is the InChIKey of 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?

The InChIKey is UTRXJCNRJASMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4OS/c1-20-2-6-25(7-3-20)35-18-21-16-33(17-22(21)19-35)13-12-27(36)34-14-10-24(11-15-34)32-23-4-8-26(9-5-23)37-28(29,30)31/h2-9,21-22,24,32H,10-19H2,1H3.

What are the key properties of 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?

3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 532.68 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).