tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate

C23H27Cl2FN4O2 — CID 146253053

About tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 146253053) has the molecular formula C23H27Cl2FN4O2 and a molecular weight of 481.40 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 146253053
• Molecular Formula: C23H27Cl2FN4O2
• Molecular Weight: 481.40 g/mol
• Exact Mass: 480.15
• IUPAC Name: tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: [H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C
• InChI: InChI=1S/C23H27Cl2FN4O2/c1-13-12-30(22(31)32-23(3,4)5)14(2)11-29(13)21(27)16-10-17(24)19(28-20(16)25)15-8-6-7-9-18(15)26/h6-10,13-14,27H,11-12H2,1-5H3/b27-21-/t13-,14+/m0/s1
• InChIKey: RZASAHPBMFLZAX-MMLUWQEPSA-N
• XLogP: 5.85
• TPSA: 69.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate (CID 146253053) is tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate is [H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C.

What is the InChIKey of tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is RZASAHPBMFLZAX-MMLUWQEPSA-N. The full InChI is InChI=1S/C23H27Cl2FN4O2/c1-13-12-30(22(31)32-23(3,4)5)14(2)11-29(13)21(27)16-10-17(24)19(28-20(16)25)15-8-6-7-9-18(15)26/h6-10,13-14,27H,11-12H2,1-5H3/b27-21-/t13-,14+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 481.40 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146253053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).