[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate

C32H28F2N5O5PS — CID 59914743

About [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate

[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate (PubChem CID 59914743) has the molecular formula C32H28F2N5O5PS and a molecular weight of 663.64 g/mol. Its IUPAC name is [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate
• PubChem CID: 59914743
• Molecular Formula: C32H28F2N5O5PS
• Molecular Weight: 663.64 g/mol
• Exact Mass: 663.15
• IUPAC Name: [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate
• SMILES: C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOC(=O)c1cccc(OP(C)(C)=O)c1)c1ccc(F)cc1F
• InChI: InChI=1S/C32H28F2N5O5PS/c1-21(30-38-29(16-46-30)23-9-7-22(15-35)8-10-23)32(17-39-19-36-18-37-39,27-12-11-25(33)14-28(27)34)43-20-42-31(40)24-5-4-6-26(13-24)44-45(2,3)41/h4-14,16,18-19,21H,17,20H2,1-3H3/t21-,32+/m0/s1
• InChIKey: LUQKDQJVBPMXTJ-GFJKYASSSA-N
• XLogP: 7.00
• TPSA: 129.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.64
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate?

The IUPAC name of [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate (CID 59914743) is [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate.

What is the SMILES notation for [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate?

The canonical SMILES for [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOC(=O)c1cccc(OP(C)(C)=O)c1)c1ccc(F)cc1F.

What is the InChIKey of [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate?

The InChIKey is LUQKDQJVBPMXTJ-GFJKYASSSA-N. The full InChI is InChI=1S/C32H28F2N5O5PS/c1-21(30-38-29(16-46-30)23-9-7-22(15-35)8-10-23)32(17-39-19-36-18-37-39,27-12-11-25(33)14-28(27)34)43-20-42-31(40)24-5-4-6-26(13-24)44-45(2,3)41/h4-14,16,18-19,21H,17,20H2,1-3H3/t21-,32+/m0/s1.

What are the key properties of [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate?

[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate has a molecular weight of 663.64 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate is sourced from PubChem (CID 59914743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).