2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione

C28H25F3N4O3 — CID 167170991

About 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione

2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione (PubChem CID 167170991) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
• PubChem CID: 167170991
• Molecular Formula: C28H25F3N4O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
• SMILES: Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCN2CC[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2C1
• InChI: InChI=1S/C28H25F3N4O3/c29-28(30,31)24-23(38-17-6-2-1-3-7-17)11-10-20(32)25(24)34-15-14-33-13-12-21(22(33)16-34)35-26(36)18-8-4-5-9-19(18)27(35)37/h1-11,21-22H,12-16,32H2/t21-,22+/m1/s1
• InChIKey: PRVNSQURGJIIRS-YADHBBJMSA-N
• XLogP: 4.64
• TPSA: 79.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione (CID 167170991) is 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione is Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCN2CC[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2C1.

What is the InChIKey of 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione?

The InChIKey is PRVNSQURGJIIRS-YADHBBJMSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c29-28(30,31)24-23(38-17-6-2-1-3-7-17)11-10-20(32)25(24)34-15-14-33-13-12-21(22(33)16-34)35-26(36)18-8-4-5-9-19(18)27(35)37/h1-11,21-22H,12-16,32H2/t21-,22+/m1/s1.

What are the key properties of 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione?

2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione has a molecular weight of 522.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 167170991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).