3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H29F3N4O3 — CID 170702195

About 3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170702195) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170702195
• Molecular Formula: C23H29F3N4O3
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.22
• IUPAC Name: 3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NCC(CCN(CCC1CC1)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(F)(F)F
• InChI: InChI=1S/C23H29F3N4O3/c24-23(25,26)15(12-27)9-11-29(10-8-14-4-5-14)18-3-1-2-16-17(18)13-30(22(16)33)19-6-7-20(31)28-21(19)32/h1-3,14-15,19H,4-13,27H2,(H,28,31,32)
• InChIKey: XZVPCUXJYIPIOO-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	2.58
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)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170702195) is 3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC(CCN(CCC1CC1)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(F)(F)F.

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

The InChIKey is XZVPCUXJYIPIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c24-23(25,26)15(12-27)9-11-29(10-8-14-4-5-14)18-3-1-2-16-17(18)13-30(22(16)33)19-6-7-20(31)28-21(19)32/h1-3,14-15,19H,4-13,27H2,(H,28,31,32).

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

3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 466.50 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[3-(aminomethyl)-4,4,4-trifluorobutyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170702195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).