Tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(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

C₃₁H₃₆F₄N₄O₄S — CID 164542321

About Tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(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-(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 164542321) has the molecular formula C₃₁H₃₆F₄N₄O₄S and a molecular weight of 636.71 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(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-(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: 164542321
• Molecular Formula: C₃₁H₃₆F₄N₄O₄S
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.24
• IUPAC Name: tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(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: COCC1CSc2c(-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/C31H36F4N4O4S/c1-17-12-37(13-18(2)39(17)29(41)43-30(3,4)5)27-22-11-23(31(33,34)35)24(20-7-9-21(32)10-8-20)26-25(22)38(28(40)36-27)14-19(15-42-6)16-44-26/h7-11,17-19H,12-16H2,1-6H3/t17-,18+,19?
• InChIKey: AXMUBZBUFZXZSZ-DFNIBXOVSA-N
• XLogP: 6.42
• TPSA: 76.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(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-(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 164542321) is tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(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-(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-(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 COCC1CSc2c(-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-(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 AXMUBZBUFZXZSZ-DFNIBXOVSA-N. The full InChI is InChI=1S/C31H36F4N4O4S/c1-17-12-37(13-18(2)39(17)29(41)43-30(3,4)5)27-22-11-23(31(33,34)35)24(20-7-9-21(32)10-8-20)26-25(22)38(28(40)36-27)14-19(15-42-6)16-44-26/h7-11,17-19H,12-16H2,1-6H3/t17-,18+,19?.

What are the key properties of Tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(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-(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 636.71 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(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 164542321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164542321 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.