[(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 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate

C38H38F2N6O3S — CID 70160692

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 4-[(2,2-dimethylpiperidin-1-yl)methyl]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]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate (PubChem CID 70160692) has the molecular formula C38H38F2N6O3S and a molecular weight of 696.82 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 4-[(2,2-dimethylpiperidin-1-yl)methyl]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]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate
• PubChem CID: 70160692
• Molecular Formula: C38H38F2N6O3S
• Molecular Weight: 696.82 g/mol
• Exact Mass: 696.27
• 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 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate
• SMILES: C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOC(=O)c1ccc(CN2CCCCC2(C)C)cc1)c1ccc(F)cc1F
• InChI: InChI=1S/C38H38F2N6O3S/c1-26(35-44-34(21-50-35)29-10-6-27(19-41)7-11-29)38(22-46-24-42-23-43-46,32-15-14-31(39)18-33(32)40)49-25-48-36(47)30-12-8-28(9-13-30)20-45-17-5-4-16-37(45,2)3/h6-15,18,21,23-24,26H,4-5,16-17,20,22,25H2,1-3H3/t26-,38+/m0/s1
• InChIKey: YXZCNQQYEUGPGE-MGGKRHIHSA-N
• XLogP: 7.85
• TPSA: 106.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.82
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]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]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate (CID 70160692) 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 4-[(2,2-dimethylpiperidin-1-yl)methyl]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]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]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]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOC(=O)c1ccc(CN2CCCCC2(C)C)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]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate?

The InChIKey is YXZCNQQYEUGPGE-MGGKRHIHSA-N. The full InChI is InChI=1S/C38H38F2N6O3S/c1-26(35-44-34(21-50-35)29-10-6-27(19-41)7-11-29)38(22-46-24-42-23-43-46,32-15-14-31(39)18-33(32)40)49-25-48-36(47)30-12-8-28(9-13-30)20-45-17-5-4-16-37(45,2)3/h6-15,18,21,23-24,26H,4-5,16-17,20,22,25H2,1-3H3/t26-,38+/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 4-[(2,2-dimethylpiperidin-1-yl)methyl]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]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate has a molecular weight of 696.82 g/mol, XLogP of 7.85, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 70160692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).