4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C28H29F3N2O4 — CID 58389128

About 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58389128) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58389128
• Molecular Formula: C28H29F3N2O4
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.21
• IUPAC Name: 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCC[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C28H29F3N2O4/c29-28(30,31)26-6-1-2-13-32(26)15-18-7-9-19(10-8-18)17-37-25-5-3-4-21-22(25)16-33(27(21)36)23-12-11-20(34)14-24(23)35/h3-5,7-10,23,26H,1-2,6,11-17H2/t23?,26-/m0/s1
• InChIKey: XVLMYOCZGZSELT-NASUQTAISA-N
• XLogP: 4.83
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58389128) is 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCC[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is XVLMYOCZGZSELT-NASUQTAISA-N. The full InChI is InChI=1S/C28H29F3N2O4/c29-28(30,31)26-6-1-2-13-32(26)15-18-7-9-19(10-8-18)17-37-25-5-3-4-21-22(25)16-33(27(21)36)23-12-11-20(34)14-24(23)35/h3-5,7-10,23,26H,1-2,6,11-17H2/t23?,26-/m0/s1.

What are the key properties of 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 514.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58389128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).