(1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide

C31H38F2N4O6SSi — CID 140772547

About (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide

(1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (PubChem CID 140772547) has the molecular formula C31H38F2N4O6SSi and a molecular weight of 660.82 g/mol. Its IUPAC name is (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• PubChem CID: 140772547
• Molecular Formula: C31H38F2N4O6SSi
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.22
• IUPAC Name: (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@H](O)c3ccc(F)cc3F)n2-c2c(OC)cccc2OC)c1
• InChI: InChI=1S/C31H38F2N4O6SSi/c1-20(29(38)24-15-14-22(32)19-25(24)33)44(39,40)36(16-17-45(5,6)7)31-35-34-30(21-10-8-11-23(18-21)41-2)37(31)28-26(42-3)12-9-13-27(28)43-4/h8-15,18-20,29,38H,16-17H2,1-7H3/t20-,29+/m1/s1
• InChIKey: DFLYUGROGCLFCN-OLILMLBXSA-N
• XLogP: 5.83
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The IUPAC name of (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide (CID 140772547) is (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The canonical SMILES for (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is COc1cccc(-c2nnc(N(CC[Si](C)(C)C)S(=O)(=O)[C@H](C)[C@H](O)c3ccc(F)cc3F)n2-c2c(OC)cccc2OC)c1.

What is the InChIKey of (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

The InChIKey is DFLYUGROGCLFCN-OLILMLBXSA-N. The full InChI is InChI=1S/C31H38F2N4O6SSi/c1-20(29(38)24-15-14-22(32)19-25(24)33)44(39,40)36(16-17-45(5,6)7)31-35-34-30(21-10-8-11-23(18-21)41-2)37(31)28-26(42-3)12-9-13-27(28)43-4/h8-15,18-20,29,38H,16-17H2,1-7H3/t20-,29+/m1/s1.

What are the key properties of (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide?

(1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide has a molecular weight of 660.82 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-hydroxy-N-(2-trimethylsilylethyl)propane-2-sulfonamide is sourced from PubChem (CID 140772547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).