N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide

C24H37F2N5O2Si — CID 52947347

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 52947347) has the molecular formula C24H37F2N5O2Si and a molecular weight of 493.68 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide
• PubChem CID: 52947347
• Molecular Formula: C24H37F2N5O2Si
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.27
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C[Si](C)(C)C)nn2)CCCCC1
• InChI: InChI=1S/C24H37F2N5O2Si/c1-17(32)28-21(12-18-10-19(25)13-20(26)11-18)22(33)14-27-24(8-6-5-7-9-24)23-15-31(30-29-23)16-34(2,3)4/h10-11,13,15,21-22,27,33H,5-9,12,14,16H2,1-4H3,(H,28,32)/t21-,22+/m0/s1
• InChIKey: ZMXVFQQEYSIUTL-FCHUYYIVSA-N
• XLogP: 3.29
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide (CID 52947347) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C[Si](C)(C)C)nn2)CCCCC1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide?

The InChIKey is ZMXVFQQEYSIUTL-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H37F2N5O2Si/c1-17(32)28-21(12-18-10-19(25)13-20(26)11-18)22(33)14-27-24(8-6-5-7-9-24)23-15-31(30-29-23)16-34(2,3)4/h10-11,13,15,21-22,27,33H,5-9,12,14,16H2,1-4H3,(H,28,32)/t21-,22+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 493.68 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[1-(trimethylsilylmethyl)triazol-4-yl]cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 52947347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).