tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate

C33H47FN6O4Si — CID 89459200

About tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate (PubChem CID 89459200) has the molecular formula C33H47FN6O4Si and a molecular weight of 638.86 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate
• PubChem CID: 89459200
• Molecular Formula: C33H47FN6O4Si
• Molecular Weight: 638.86 g/mol
• Exact Mass: 638.34
• IUPAC Name: tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate
• SMILES: Cc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC(CNC(=O)OC(C)(C)C)CC3)n2)ccn1
• InChI: InChI=1S/C33H47FN6O4Si/c1-23-19-25(11-14-35-23)28-21-40(22-43-17-18-45(5,6)7)30(37-28)31(41)38-27-10-8-9-26(34)29(27)39-15-12-24(13-16-39)20-36-32(42)44-33(2,3)4/h8-11,14,19,21,24H,12-13,15-18,20,22H2,1-7H3,(H,36,42)(H,38,41)
• InChIKey: VCWKKFZHZUBEHH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.86
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate (CID 89459200) is tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate is Cc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC(CNC(=O)OC(C)(C)C)CC3)n2)ccn1.

What is the InChIKey of tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate?

The InChIKey is VCWKKFZHZUBEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FN6O4Si/c1-23-19-25(11-14-35-23)28-21-40(22-43-17-18-45(5,6)7)30(37-28)31(41)38-27-10-8-9-26(34)29(27)39-15-12-24(13-16-39)20-36-32(42)44-33(2,3)4/h8-11,14,19,21,24H,12-13,15-18,20,22H2,1-7H3,(H,36,42)(H,38,41).

What are the key properties of tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate?

tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 638.86 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 89459200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).