[(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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate

C36H32F2N6O6S — CID 12046106

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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate

[(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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 12046106) has the molecular formula C36H32F2N6O6S and a molecular weight of 714.75 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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate.

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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate
• PubChem CID: 12046106
• Molecular Formula: C36H32F2N6O6S
• Molecular Weight: 714.75 g/mol
• Exact Mass: 714.21
• 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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate
• SMILES: C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OC(=O)OCOC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1F
• InChI: InChI=1S/C36H32F2N6O6S/c1-24(33-42-32(19-51-33)27-6-2-25(17-39)3-7-27)36(20-44-22-40-21-41-44,30-11-10-29(37)16-31(30)38)50-35(46)49-23-48-34(45)28-8-4-26(5-9-28)18-43-12-14-47-15-13-43/h2-11,16,19,21-22,24H,12-15,18,20,23H2,1H3/t24-,36+/m0/s1
• InChIKey: ZJZLGHJISRUVMX-XAIPSOGISA-N
• XLogP: 6.05
• TPSA: 141.69 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate?

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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate (CID 12046106) 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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate.

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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate?

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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OC(=O)OCOC(=O)c1ccc(CN2CCOCC2)cc1)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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate?

The InChIKey is ZJZLGHJISRUVMX-XAIPSOGISA-N. The full InChI is InChI=1S/C36H32F2N6O6S/c1-24(33-42-32(19-51-33)27-6-2-25(17-39)3-7-27)36(20-44-22-40-21-41-44,30-11-10-29(37)16-31(30)38)50-35(46)49-23-48-34(45)28-8-4-26(5-9-28)18-43-12-14-47-15-13-43/h2-11,16,19,21-22,24H,12-15,18,20,23H2,1H3/t24-,36+/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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate?

[(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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 714.75 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 13 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]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 12046106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).