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

C29H37F3N4O3 — CID 175995391

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

3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175995391) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175995391
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: 3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cccc3N(CCC3CC3)C3CCC(N4CCC(C(F)(F)F)C4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C29H37F3N4O3/c30-29(31,32)19-13-14-34(16-19)20-6-8-21(9-7-20)35(15-12-18-4-5-18)24-3-1-2-22-23(24)17-36(28(22)39)25-10-11-26(37)33-27(25)38/h1-3,18-21,25H,4-17H2,(H,33,37,38)
• InChIKey: RMAVHJQUDZGQLC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
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-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175995391) is 3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cccc3N(CCC3CC3)C3CCC(N4CCC(C(F)(F)F)C4)CC3)C2=O)C(=O)N1.

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

The InChIKey is RMAVHJQUDZGQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c30-29(31,32)19-13-14-34(16-19)20-6-8-21(9-7-20)35(15-12-18-4-5-18)24-3-1-2-22-23(24)17-36(28(22)39)25-10-11-26(37)33-27(25)38/h1-3,18-21,25H,4-17H2,(H,33,37,38).

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

3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 546.63 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175995391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).