2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one

C39H38F6N6O5 — CID 174639615

About 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one

2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one (PubChem CID 174639615) has the molecular formula C39H38F6N6O5 and a molecular weight of 784.76 g/mol. Its IUPAC name is 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one
• PubChem CID: 174639615
• Molecular Formula: C39H38F6N6O5
• Molecular Weight: 784.76 g/mol
• Exact Mass: 784.28
• IUPAC Name: 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one
• SMILES: O=C(C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1[N+](=O)[O-])C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C39H38F6N6O5/c40-38(41,42)27-7-5-9-29(23-27)48-19-15-46(16-20-48)25-33(31-11-1-3-13-35(31)50(53)54)37(52)34(32-12-2-4-14-36(32)51(55)56)26-47-17-21-49(22-18-47)30-10-6-8-28(24-30)39(43,44)45/h1-14,23-24,33-34H,15-22,25-26H2
• InChIKey: WHQUSOWNWKOMPA-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 116.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.76
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one?

The IUPAC name of 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one (CID 174639615) is 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one.

What is the SMILES notation for 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one?

The canonical SMILES for 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one is O=C(C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1[N+](=O)[O-])C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one?

The InChIKey is WHQUSOWNWKOMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F6N6O5/c40-38(41,42)27-7-5-9-29(23-27)48-19-15-46(16-20-48)25-33(31-11-1-3-13-35(31)50(53)54)37(52)34(32-12-2-4-14-36(32)51(55)56)26-47-17-21-49(22-18-47)30-10-6-8-28(24-30)39(43,44)45/h1-14,23-24,33-34H,15-22,25-26H2.

What are the key properties of 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one?

2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one has a molecular weight of 784.76 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 174639615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).