1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone

C26H31ClFN5O3 — CID 19329393

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone (PubChem CID 19329393) has the molecular formula C26H31ClFN5O3 and a molecular weight of 516.02 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
• PubChem CID: 19329393
• Molecular Formula: C26H31ClFN5O3
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
• SMILES: O=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)N1CCN(Cc2c(F)cccc2Cl)CC1
• InChI: InChI=1S/C26H31ClFN5O3/c27-22-2-1-3-23(28)21(22)16-30-4-6-31(7-5-30)24(34)13-25-9-18-8-19(10-25)12-26(11-18,17-25)32-15-20(14-29-32)33(35)36/h1-3,14-15,18-19H,4-13,16-17H2
• InChIKey: RJWCYJIGJVOORQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?

The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone (CID 19329393) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone.

What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?

The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone is O=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)N1CCN(Cc2c(F)cccc2Cl)CC1.

What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?

The InChIKey is RJWCYJIGJVOORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3/c27-22-2-1-3-23(28)21(22)16-30-4-6-31(7-5-30)24(34)13-25-9-18-8-19(10-25)12-26(11-18,17-25)32-15-20(14-29-32)33(35)36/h1-3,14-15,18-19H,4-13,16-17H2.

What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone?

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone has a molecular weight of 516.02 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone is sourced from PubChem (CID 19329393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).