tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate

C30H33F5N4O5S — CID 167115557

About tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate (PubChem CID 167115557) has the molecular formula C30H33F5N4O5S and a molecular weight of 656.67 g/mol. Its IUPAC name is tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
• PubChem CID: 167115557
• Molecular Formula: C30H33F5N4O5S
• Molecular Weight: 656.67 g/mol
• Exact Mass: 656.21
• IUPAC Name: tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
• SMILES: COCCOC1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n(c23)C1
• InChI: InChI=1S/C30H33F5N4O5S/c1-29(2,3)44-28(41)38-9-7-37(8-10-38)26-20-14-21(30(33,34)35)23(19-6-5-17(31)13-22(19)32)25-24(20)39(27(40)36-26)15-18(16-45-25)43-12-11-42-4/h5-6,13-14,18H,7-12,15-16H2,1-4H3
• InChIKey: XZJAYSGOJHAGJI-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 86.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate (CID 167115557) is tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate is COCCOC1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n(c23)C1.

What is the InChIKey of tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?

The InChIKey is XZJAYSGOJHAGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5N4O5S/c1-29(2,3)44-28(41)38-9-7-37(8-10-38)26-20-14-21(30(33,34)35)23(19-6-5-17(31)13-22(19)32)25-24(20)39(27(40)36-26)15-18(16-45-25)43-12-11-42-4/h5-6,13-14,18H,7-12,15-16H2,1-4H3.

What are the key properties of tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate has a molecular weight of 656.67 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167115557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).