2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide

C33H31Cl2N6O4P — CID 175415345

About 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide (PubChem CID 175415345) has the molecular formula C33H31Cl2N6O4P and a molecular weight of 677.53 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide
• PubChem CID: 175415345
• Molecular Formula: C33H31Cl2N6O4P
• Molecular Weight: 677.53 g/mol
• Exact Mass: 676.15
• IUPAC Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide
• SMILES: CP(C)(=O)c1ccc(-c2ccc(NC(=O)C(Cc3ccccc3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)cc2)cc1
• InChI: InChI=1S/C33H31Cl2N6O4P/c1-46(2,43)28-15-10-25(11-16-28)24-8-13-27(14-9-24)36-33(42)31(18-23-6-4-3-5-7-23)41-22-44-40(21-45-41)30-19-26(34)12-17-29(30)39-20-32(35)37-38-39/h3-17,19-20,31H,18,21-22H2,1-2H3,(H,36,42)
• InChIKey: BCSWZWUTYJZLKD-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.53
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide?

The IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide (CID 175415345) is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide?

The canonical SMILES for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide is CP(C)(=O)c1ccc(-c2ccc(NC(=O)C(Cc3ccccc3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)cc2)cc1.

What is the InChIKey of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide?

The InChIKey is BCSWZWUTYJZLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N6O4P/c1-46(2,43)28-15-10-25(11-16-28)24-8-13-27(14-9-24)36-33(42)31(18-23-6-4-3-5-7-23)41-22-44-40(21-45-41)30-19-26(34)12-17-29(30)39-20-32(35)37-38-39/h3-17,19-20,31H,18,21-22H2,1-2H3,(H,36,42).

What are the key properties of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide?

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide has a molecular weight of 677.53 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 175415345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).