2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

C32H30F3N5O4 — CID 158906408

About 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (PubChem CID 158906408) has the molecular formula C32H30F3N5O4 and a molecular weight of 605.62 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• PubChem CID: 158906408
• Molecular Formula: C32H30F3N5O4
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.22
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCN(c6ccc(C(F)(F)F)nc6)CC5)cc4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C32H30F3N5O4/c33-32(34,35)28-11-8-22(18-37-28)39-14-12-38(13-15-39)19-21-6-4-20(5-7-21)17-36-25-3-1-2-24-29(25)31(44)40(30(24)43)26-10-9-23(41)16-27(26)42/h1-8,11,18,26,36H,9-10,12-17,19H2
• InChIKey: JGCDPFPCQTVDNW-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 102.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (CID 158906408) is 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCN(c6ccc(C(F)(F)F)nc6)CC5)cc4)c3C2=O)C(=O)C1.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The InChIKey is JGCDPFPCQTVDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O4/c33-32(34,35)28-11-8-22(18-37-28)39-14-12-38(13-15-39)19-21-6-4-20(5-7-21)17-36-25-3-1-2-24-29(25)31(44)40(30(24)43)26-10-9-23(41)16-27(26)42/h1-8,11,18,26,36H,9-10,12-17,19H2.

What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione has a molecular weight of 605.62 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 158906408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).