2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide

C23H19F3N4O6 — CID 67023255

About 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide

2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide (PubChem CID 67023255) has the molecular formula C23H19F3N4O6 and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide
• PubChem CID: 67023255
• Molecular Formula: C23H19F3N4O6
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.13
• IUPAC Name: 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide
• SMILES: C[C@]1(N2Cc3ccc(C(=O)NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3C2=O)CCC(=O)NC1=O
• InChI: InChI=1S/C23H19F3N4O6/c1-22(9-8-17(31)28-20(22)34)30-11-13-3-2-12(10-16(13)19(30)33)18(32)29-21(35)27-14-4-6-15(7-5-14)36-23(24,25)26/h2-7,10H,8-9,11H2,1H3,(H,28,31,34)(H2,27,29,32,35)/t22-/m0/s1
• InChIKey: SJFVVLHTLVIVCD-QFIPXVFZSA-N
• XLogP: 2.70
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide?

The IUPAC name of 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide (CID 67023255) is 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide.

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

The canonical SMILES for 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide is C[C@]1(N2Cc3ccc(C(=O)NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3C2=O)CCC(=O)NC1=O.

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

The InChIKey is SJFVVLHTLVIVCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19F3N4O6/c1-22(9-8-17(31)28-20(22)34)30-11-13-3-2-12(10-16(13)19(30)33)18(32)29-21(35)27-14-4-6-15(7-5-14)36-23(24,25)26/h2-7,10H,8-9,11H2,1H3,(H,28,31,34)(H2,27,29,32,35)/t22-/m0/s1.

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

2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide has a molecular weight of 504.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67023255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).