3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H24ClF4N3O3 — CID 169310409

About 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310409) has the molecular formula C26H24ClF4N3O3 and a molecular weight of 537.94 g/mol. Its IUPAC name is 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310409
• Molecular Formula: C26H24ClF4N3O3
• Molecular Weight: 537.94 g/mol
• Exact Mass: 537.14
• IUPAC Name: 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc(C(F)(F)F)c(Cl)c4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C26H24ClF4N3O3/c27-21-9-14(1-2-20(21)26(29,30)31)12-33-7-5-15(6-8-33)17-10-16(28)11-18-19(17)13-34(25(18)37)22-3-4-23(35)32-24(22)36/h1-2,9-11,15,22H,3-8,12-13H2,(H,32,35,36)
• InChIKey: PJFUDNHQZBJGSR-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.94
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310409) is 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc(C(F)(F)F)c(Cl)c4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PJFUDNHQZBJGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF4N3O3/c27-21-9-14(1-2-20(21)26(29,30)31)12-33-7-5-15(6-8-33)17-10-16(28)11-18-19(17)13-34(25(18)37)22-3-4-23(35)32-24(22)36/h1-2,9-11,15,22H,3-8,12-13H2,(H,32,35,36).

What are the key properties of 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 537.94 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).