4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide

C21H15ClF3N5O — CID 90795225

About 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide

4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide (PubChem CID 90795225) has the molecular formula C21H15ClF3N5O and a molecular weight of 445.83 g/mol. Its IUPAC name is 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide
• PubChem CID: 90795225
• Molecular Formula: C21H15ClF3N5O
• Molecular Weight: 445.83 g/mol
• Exact Mass: 445.09
• IUPAC Name: 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide
• SMILES: [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ncccn2)cc1)C(F)(F)F
• InChI: InChI=1S/C21H15ClF3N5O/c22-15-4-1-2-5-16(15)29-17(12-18(26)21(23,24)25)13-6-8-14(9-7-13)19(31)30-20-27-10-3-11-28-20/h1-11,26H,12H2,(H,27,28,30,31)/b26-18-,29-17+
• InChIKey: XEZHUXPJWPPHPE-GSFLXMIFSA-N
• XLogP: 5.48
• TPSA: 91.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.83
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide?

The IUPAC name of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide (CID 90795225) is 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide.

What is the SMILES notation for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide?

The canonical SMILES for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ncccn2)cc1)C(F)(F)F.

What is the InChIKey of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide?

The InChIKey is XEZHUXPJWPPHPE-GSFLXMIFSA-N. The full InChI is InChI=1S/C21H15ClF3N5O/c22-15-4-1-2-5-16(15)29-17(12-18(26)21(23,24)25)13-6-8-14(9-7-13)19(31)30-20-27-10-3-11-28-20/h1-11,26H,12H2,(H,27,28,30,31)/b26-18-,29-17+.

What are the key properties of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide?

4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide has a molecular weight of 445.83 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 90795225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).