4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide

C24H23F3N4O5 — CID 51560670

About 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide

4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 51560670) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 51560670
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H23F3N4O5/c25-24(26,27)17-7-3-4-8-18(17)29-21(32)14-9-10-19(20(13-14)31(35)36)28-11-12-30-22(33)15-5-1-2-6-16(15)23(30)34/h3-4,7-10,13,15-16,28H,1-2,5-6,11-12H2,(H,29,32)/t15-,16-/m0/s1
• InChIKey: JRYVYQSNTMJJDW-HOTGVXAUSA-N
• XLogP: 4.45
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide (CID 51560670) is 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccccc1C(F)(F)F)c1ccc(NCCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JRYVYQSNTMJJDW-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c25-24(26,27)17-7-3-4-8-18(17)29-21(32)14-9-10-19(20(13-14)31(35)36)28-11-12-30-22(33)15-5-1-2-6-16(15)23(30)34/h3-4,7-10,13,15-16,28H,1-2,5-6,11-12H2,(H,29,32)/t15-,16-/m0/s1.

What are the key properties of 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide?

4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 504.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 51560670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).