(3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C26H26F3N3O5 — CID 98228058

About (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98228058) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 98228058
• Molecular Formula: C26H26F3N3O5
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.18
• IUPAC Name: (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H26F3N3O5/c27-26(28,29)17-5-3-4-16(14-17)25(35)10-12-30(13-11-25)21-9-8-18(15-22(21)32(36)37)31-23(33)19-6-1-2-7-20(19)24(31)34/h3-5,8-9,14-15,19-20,35H,1-2,6-7,10-13H2/t19-,20-/m1/s1
• InChIKey: IJAXLKBGYKOEPA-WOJBJXKFSA-N
• XLogP: 4.78
• TPSA: 103.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98228058) is (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is IJAXLKBGYKOEPA-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c27-26(28,29)17-5-3-4-16(14-17)25(35)10-12-30(13-11-25)21-9-8-18(15-22(21)32(36)37)31-23(33)19-6-1-2-7-20(19)24(31)34/h3-5,8-9,14-15,19-20,35H,1-2,6-7,10-13H2/t19-,20-/m1/s1.

What are the key properties of (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

(3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 517.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98228058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).