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

C50H62Cl4F2N8O5 — CID 165058810

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

tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane (PubChem CID 165058810) has the molecular formula C50H62Cl4F2N8O5 and a molecular weight of 1034.90 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;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane
• PubChem CID: 165058810
• Molecular Formula: C50H62Cl4F2N8O5
• Molecular Weight: 1034.90 g/mol
• Exact Mass: 1032.36
• IUPAC Name: tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane
• SMILES: C1CCOC1.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.[C-]#[N+]c1cc(Cl)c(-c2ccccc2F)nc1Cl.[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.C12H5Cl2FN2.C11H22N2O2.C4H8O/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;1-16-10-6-8(13)11(17-12(10)14)7-4-2-3-5-9(7)15;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;1-2-4-5-3-1/h6-10,13-14,27H,11-12H2,1-5H3;2-6H;8-9,12H,6-7H2,1-5H3;1-4H2/b27-21-;;;/t13-,14+;;8-,9+;/m0.0./s1
• InChIKey: QWBFLWCDZLPODV-YVDYCYTMSA-N
• XLogP: 13.00
• TPSA: 137.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.90
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane?

The IUPAC name of tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane (CID 165058810) is tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane.

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;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane?

The canonical SMILES for tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane is C1CCOC1.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.[C-]#[N+]c1cc(Cl)c(-c2ccccc2F)nc1Cl.[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;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane?

The InChIKey is QWBFLWCDZLPODV-YVDYCYTMSA-N. The full InChI is InChI=1S/C23H27Cl2FN4O2.C12H5Cl2FN2.C11H22N2O2.C4H8O/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;1-16-10-6-8(13)11(17-12(10)14)7-4-2-3-5-9(7)15;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;1-2-4-5-3-1/h6-10,13-14,27H,11-12H2,1-5H3;2-6H;8-9,12H,6-7H2,1-5H3;1-4H2/b27-21-;;;/t13-,14+;;8-,9+;/m0.0./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)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane?

tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane has a molecular weight of 1034.90 g/mol, XLogP of 13.00, 3 rotatable bonds, 2 hydrogen bond donors, and 9 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;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;2,5-dichloro-6-(2-fluorophenyl)-3-isocyanopyridine;oxolane is sourced from PubChem (CID 165058810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).