benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate

C27H38F3N3O5Si — CID 173250177

About benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate

benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 173250177) has the molecular formula C27H38F3N3O5Si and a molecular weight of 569.70 g/mol. Its IUPAC name is benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
• PubChem CID: 173250177
• Molecular Formula: C27H38F3N3O5Si
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.25
• IUPAC Name: benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate
• SMILES: CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)(O[SiH](C)C)C(C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C27H38F3N3O5Si/c1-18(2)26(38-39(6)7,23(25(3,4)5)27(28,29)30)32-21(34)16-33-15-11-14-20(22(33)35)31-24(36)37-17-19-12-9-8-10-13-19/h8-15,18,23,39H,16-17H2,1-7H3,(H,31,36)(H,32,34)
• InChIKey: SLWCCIJOOPGZCQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?

The IUPAC name of benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate (CID 173250177) is benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?

The canonical SMILES for benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)(O[SiH](C)C)C(C(C)(C)C)C(F)(F)F.

What is the InChIKey of benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?

The InChIKey is SLWCCIJOOPGZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O5Si/c1-18(2)26(38-39(6)7,23(25(3,4)5)27(28,29)30)32-21(34)16-33-15-11-14-20(22(33)35)31-24(36)37-17-19-12-9-8-10-13-19/h8-15,18,23,39H,16-17H2,1-7H3,(H,31,36)(H,32,34).

What are the key properties of benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate?

benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 569.70 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 173250177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).