N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

C25H24ClF3N4O4 — CID 155338838

About N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 155338838) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
• PubChem CID: 155338838
• Molecular Formula: C25H24ClF3N4O4
• Molecular Weight: 536.94 g/mol
• Exact Mass: 536.14
• IUPAC Name: N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
• SMILES: CN(C)Cc1ccc(C(NC(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C25H24ClF3N4O4/c1-32(2)11-13-3-5-17(18(26)9-13)21(25(27,28)29)31-22(35)14-4-6-16-15(10-14)12-33(24(16)37)19-7-8-20(34)30-23(19)36/h3-6,9-10,19,21H,7-8,11-12H2,1-2H3,(H,31,35)(H,30,34,36)
• InChIKey: DCHVEWHMPBQILI-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.94
LogP ≤ 5	3.20
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 N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The IUPAC name of N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (CID 155338838) is N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

What is the SMILES notation for N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The canonical SMILES for N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is CN(C)Cc1ccc(C(NC(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C(F)(F)F)c(Cl)c1.

What is the InChIKey of N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The InChIKey is DCHVEWHMPBQILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c1-32(2)11-13-3-5-17(18(26)9-13)21(25(27,28)29)31-22(35)14-4-6-16-15(10-14)12-33(24(16)37)19-7-8-20(34)30-23(19)36/h3-6,9-10,19,21H,7-8,11-12H2,1-2H3,(H,31,35)(H,30,34,36).

What are the key properties of N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 536.94 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-chloro-4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 155338838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).