4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one

C28H36F3N5O — CID 58577071

About 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one

4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one (PubChem CID 58577071) has the molecular formula C28H36F3N5O and a molecular weight of 515.62 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
• PubChem CID: 58577071
• Molecular Formula: C28H36F3N5O
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.29
• IUPAC Name: 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
• SMILES: Cc1ccc(N2CC3CN(CCCC(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)CC3C2)cc1
• InChI: InChI=1S/C28H36F3N5O/c1-20-4-7-25(8-5-20)36-18-21-16-34(17-22(21)19-36)12-2-3-27(37)35-13-10-24(11-14-35)33-26-9-6-23(15-32-26)28(29,30)31/h4-9,15,21-22,24H,2-3,10-14,16-19H2,1H3,(H,32,33)
• InChIKey: YHKIQYDAETYTAQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.66
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 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?

The IUPAC name of 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one (CID 58577071) is 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one is Cc1ccc(N2CC3CN(CCCC(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)CC3C2)cc1.

What is the InChIKey of 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?

The InChIKey is YHKIQYDAETYTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O/c1-20-4-7-25(8-5-20)36-18-21-16-34(17-22(21)19-36)12-2-3-27(37)35-13-10-24(11-14-35)33-26-9-6-23(15-32-26)28(29,30)31/h4-9,15,21-22,24H,2-3,10-14,16-19H2,1H3,(H,32,33).

What are the key properties of 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one?

4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 515.62 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58577071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).