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

C26H23ClF3N3O3 — CID 177017775

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

3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177017775) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is 3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177017775
• Molecular Formula: C26H23ClF3N3O3
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.14
• IUPAC Name: 3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc(C4=CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3Cl)C2=O)C(=O)N1
• InChI: InChI=1S/C26H23ClF3N3O3/c27-23-18(5-6-19-20(23)14-33(25(19)36)21-7-8-22(34)31-24(21)35)16-9-11-32(12-10-16)13-15-1-3-17(4-2-15)26(28,29)30/h1-6,9,21H,7-8,10-14H2,(H,31,34,35)
• InChIKey: VDIKABGVMPNCFH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	4.41
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-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177017775) is 3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(C4=CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3Cl)C2=O)C(=O)N1.

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

The InChIKey is VDIKABGVMPNCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3/c27-23-18(5-6-19-20(23)14-33(25(19)36)21-7-8-22(34)31-24(21)35)16-9-11-32(12-10-16)13-15-1-3-17(4-2-15)26(28,29)30/h1-6,9,21H,7-8,10-14H2,(H,31,34,35).

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

3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 517.94 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-chloro-3-oxo-6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).