[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate

C32H26F2N5O9PS — CID 59914748

About [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate

[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate (PubChem CID 59914748) has the molecular formula C32H26F2N5O9PS and a molecular weight of 725.62 g/mol. Its IUPAC name is [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate.

Molecular Properties

• Compound Name: [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate
• PubChem CID: 59914748
• Molecular Formula: C32H26F2N5O9PS
• Molecular Weight: 725.62 g/mol
• Exact Mass: 725.12
• IUPAC Name: [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate
• SMILES: C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(Cn1cncn1)(OC(=O)OCOC(=O)c1ccc(COP(=O)(O)O)cc1)c1ccc(F)cc1F
• InChI: InChI=1S/C32H26F2N5O9PS/c1-20(29-38-28(15-50-29)23-6-2-21(13-35)3-7-23)32(16-39-18-36-17-37-39,26-11-10-25(33)12-27(26)34)48-31(41)46-19-45-30(40)24-8-4-22(5-9-24)14-47-49(42,43)44/h2-12,15,17-18,20H,14,16,19H2,1H3,(H2,42,43,44)/t20-,32?/m0/s1
• InChIKey: HOVUWQWVBWRULS-QIFAOCFZSA-N
• XLogP: 5.83
• TPSA: 195.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.62
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate?

The IUPAC name of [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate (CID 59914748) is [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate.

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

The canonical SMILES for [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(Cn1cncn1)(OC(=O)OCOC(=O)c1ccc(COP(=O)(O)O)cc1)c1ccc(F)cc1F.

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

The InChIKey is HOVUWQWVBWRULS-QIFAOCFZSA-N. The full InChI is InChI=1S/C32H26F2N5O9PS/c1-20(29-38-28(15-50-29)23-6-2-21(13-35)3-7-23)32(16-39-18-36-17-37-39,26-11-10-25(33)12-27(26)34)48-31(41)46-19-45-30(40)24-8-4-22(5-9-24)14-47-49(42,43)44/h2-12,15,17-18,20H,14,16,19H2,1H3,(H2,42,43,44)/t20-,32?/m0/s1.

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

[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate has a molecular weight of 725.62 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate is sourced from PubChem (CID 59914748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).