(3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C25H25F3N4O4 — CID 98228068

About (3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98228068) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is (3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 98228068
• Molecular Formula: C25H25F3N4O4
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.18
• IUPAC Name: (3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H25F3N4O4/c26-25(27,28)16-4-3-5-17(14-16)29-10-12-30(13-11-29)21-9-8-18(15-22(21)32(35)36)31-23(33)19-6-1-2-7-20(19)24(31)34/h3-5,8-9,14-15,19-20H,1-2,6-7,10-13H2/t19-,20+
• InChIKey: NKMDEWCHZGWJPA-BGYRXZFFSA-N
• XLogP: 4.62
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
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,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of (3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98228068) is (3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1.

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

The InChIKey is NKMDEWCHZGWJPA-BGYRXZFFSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c26-25(27,28)16-4-3-5-17(14-16)29-10-12-30(13-11-29)21-9-8-18(15-22(21)32(35)36)31-23(33)19-6-1-2-7-20(19)24(31)34/h3-5,8-9,14-15,19-20H,1-2,6-7,10-13H2/t19-,20+.

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

(3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 502.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98228068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).