tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate

C36H44Cl2FN5O3 — CID 153292565

About tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153292565) has the molecular formula C36H44Cl2FN5O3 and a molecular weight of 684.68 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 153292565
• Molecular Formula: C36H44Cl2FN5O3
• Molecular Weight: 684.68 g/mol
• Exact Mass: 683.28
• IUPAC Name: tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)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/C36H44Cl2FN5O3/c1-20(2)24-14-12-15-25(21(3)4)30(24)41-34(45)42-33(43-18-23(6)44(19-22(43)5)35(46)47-36(7,8)9)27-17-28(37)31(40-32(27)38)26-13-10-11-16-29(26)39/h10-17,20-23H,18-19H2,1-9H3,(H,41,45)/t22-,23+/m0/s1
• InChIKey: QNYPHGUZRNAIMC-XZOQPEGZSA-N
• XLogP: 9.75
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.68
LogP ≤ 5	9.75
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-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate (CID 153292565) is tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)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-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is QNYPHGUZRNAIMC-XZOQPEGZSA-N. The full InChI is InChI=1S/C36H44Cl2FN5O3/c1-20(2)24-14-12-15-25(21(3)4)30(24)41-34(45)42-33(43-18-23(6)44(19-22(43)5)35(46)47-36(7,8)9)27-17-28(37)31(40-32(27)38)26-13-10-11-16-29(26)39/h10-17,20-23H,18-19H2,1-9H3,(H,41,45)/t22-,23+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 684.68 g/mol, XLogP of 9.75, 5 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-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153292565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).