2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide

C33H32Cl2N5O4P — CID 162758302

About 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide (PubChem CID 162758302) has the molecular formula C33H32Cl2N5O4P and a molecular weight of 664.53 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide
• PubChem CID: 162758302
• Molecular Formula: C33H32Cl2N5O4P
• Molecular Weight: 664.53 g/mol
• Exact Mass: 663.16
• IUPAC Name: 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide
• SMILES: CCP(=O)(CC)c1ccc(NC(=O)C(Cc2ccccc2)n2cc(OC)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)cc1
• InChI: InChI=1S/C33H32Cl2N5O4P/c1-4-45(43,5-2)25-14-12-24(13-15-25)36-33(42)29(17-22-9-7-6-8-10-22)39-20-30(44-3)27(19-32(39)41)26-18-23(34)11-16-28(26)40-21-31(35)37-38-40/h6-16,18-21,29H,4-5,17H2,1-3H3,(H,36,42)
• InChIKey: FWBJUQFSMPVYPF-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.53
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide?

The IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide (CID 162758302) is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide?

The canonical SMILES for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide is CCP(=O)(CC)c1ccc(NC(=O)C(Cc2ccccc2)n2cc(OC)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)cc1.

What is the InChIKey of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide?

The InChIKey is FWBJUQFSMPVYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N5O4P/c1-4-45(43,5-2)25-14-12-24(13-15-25)36-33(42)29(17-22-9-7-6-8-10-22)39-20-30(44-3)27(19-32(39)41)26-18-23(34)11-16-28(26)40-21-31(35)37-38-40/h6-16,18-21,29H,4-5,17H2,1-3H3,(H,36,42).

What are the key properties of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide?

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide has a molecular weight of 664.53 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 162758302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).