tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate

C22H32F4N2O2SSi — CID 172563102

About tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate

tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate (PubChem CID 172563102) has the molecular formula C22H32F4N2O2SSi and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate
• PubChem CID: 172563102
• Molecular Formula: C22H32F4N2O2SSi
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.19
• IUPAC Name: tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCN(C1CC1)C(CC(F)(F)F)c1scc(C#C[Si](C)(C)C)c1F
• InChI: InChI=1S/C22H32F4N2O2SSi/c1-21(2,3)30-20(29)27-10-11-28(16-7-8-16)17(13-22(24,25)26)19-18(23)15(14-31-19)9-12-32(4,5)6/h14,16-17H,7-8,10-11,13H2,1-6H3,(H,27,29)
• InChIKey: DRQFQTGUTCNTDS-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate (CID 172563102) is tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C1CC1)C(CC(F)(F)F)c1scc(C#C[Si](C)(C)C)c1F.

What is the InChIKey of tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate?

The InChIKey is DRQFQTGUTCNTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F4N2O2SSi/c1-21(2,3)30-20(29)27-10-11-28(16-7-8-16)17(13-22(24,25)26)19-18(23)15(14-31-19)9-12-32(4,5)6/h14,16-17H,7-8,10-11,13H2,1-6H3,(H,27,29).

What are the key properties of tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate?

tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate has a molecular weight of 492.66 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate is sourced from PubChem (CID 172563102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).