tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

C33H40F4N4O5S — CID 164542083

About tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 164542083) has the molecular formula C33H40F4N4O5S and a molecular weight of 680.77 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 164542083
• Molecular Formula: C33H40F4N4O5S
• Molecular Weight: 680.77 g/mol
• Exact Mass: 680.27
• IUPAC Name: tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: COCC1(COC)CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc(=O)n(c23)C1
• InChI: InChI=1S/C33H40F4N4O5S/c1-19-13-39(14-20(2)41(19)30(43)46-31(3,4)5)28-23-12-24(33(35,36)37)25(21-8-10-22(34)11-9-21)27-26(23)40(29(42)38-28)15-32(16-44-6,17-45-7)18-47-27/h8-12,19-20H,13-18H2,1-7H3/t19-,20+
• InChIKey: NIUSNCFDHHBJGE-BGYRXZFFSA-N
• XLogP: 6.44
• TPSA: 86.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 164542083) is tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is COCC1(COC)CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc(=O)n(c23)C1.

What is the InChIKey of tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is NIUSNCFDHHBJGE-BGYRXZFFSA-N. The full InChI is InChI=1S/C33H40F4N4O5S/c1-19-13-39(14-20(2)41(19)30(43)46-31(3,4)5)28-23-12-24(33(35,36)37)25(21-8-10-22(34)11-9-21)27-26(23)40(29(42)38-28)15-32(16-44-6,17-45-7)18-47-27/h8-12,19-20H,13-18H2,1-7H3/t19-,20+.

What are the key properties of tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 680.77 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12,12-bis(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 164542083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).