3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H25F3N4O3 — CID 167730000

About 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167730000) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167730000
• Molecular Formula: C21H25F3N4O3
• Molecular Weight: 438.45 g/mol
• Exact Mass: 438.19
• IUPAC Name: 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NCC1CN(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCC1C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O3/c22-21(23,24)16-6-7-27(10-13(16)8-25)9-12-2-1-3-14-15(12)11-28(20(14)31)17-4-5-18(29)26-19(17)30/h1-3,13,16-17H,4-11,25H2,(H,26,29,30)
• InChIKey: GMUHRHWNFDQVIF-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.45
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167730000) is 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC1CN(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCC1C(F)(F)F.

What is the InChIKey of 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GMUHRHWNFDQVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c22-21(23,24)16-6-7-27(10-13(16)8-25)9-12-2-1-3-14-15(12)11-28(20(14)31)17-4-5-18(29)26-19(17)30/h1-3,13,16-17H,4-11,25H2,(H,26,29,30).

What are the key properties of 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 438.45 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[3-(aminomethyl)-4-(trifluoromethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167730000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).