N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide

C28H31F3N6O3 — CID 139801587

About N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide

N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 139801587) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 139801587
• Molecular Formula: C28H31F3N6O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide
• SMILES: Cn1nc2c(c1N(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
• InChI: InChI=1S/C28H31F3N6O3/c1-33-26(24-7-2-3-8-25(24)32-33)36(27(38)20-9-11-22(12-10-20)37(39)40)18-15-34-13-16-35(17-14-34)23-6-4-5-21(19-23)28(29,30)31/h4-6,9-12,19H,2-3,7-8,13-18H2,1H3
• InChIKey: JTWKYIVUTZIUJV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 87.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide (CID 139801587) is N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide is Cn1nc2c(c1N(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2.

What is the InChIKey of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is JTWKYIVUTZIUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-33-26(24-7-2-3-8-25(24)32-33)36(27(38)20-9-11-22(12-10-20)37(39)40)18-15-34-13-16-35(17-14-34)23-6-4-5-21(19-23)28(29,30)31/h4-6,9-12,19H,2-3,7-8,13-18H2,1H3.

What are the key properties of N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide?

N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 556.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 139801587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).