tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate

C32H36ClF5N4O5S — CID 164541472

About tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 164541472) has the molecular formula C32H36ClF5N4O5S and a molecular weight of 719.17 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 164541472
• Molecular Formula: C32H36ClF5N4O5S
• Molecular Weight: 719.17 g/mol
• Exact Mass: 718.20
• IUPAC Name: tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: COCCO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)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/C32H36ClF5N4O5S/c1-16-12-40(13-17(2)42(16)30(44)47-31(3,4)5)28-20-9-21(32(36,37)38)25(19-10-22(33)24(35)11-23(19)34)27-26(20)41(29(43)39-28)14-18(15-48-27)46-8-7-45-6/h9-11,16-18H,7-8,12-15H2,1-6H3/t16-,17+,18-/m0/s1
• InChIKey: TYXLJLHJRMTXKQ-KSZLIROESA-N
• XLogP: 6.99
• TPSA: 86.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.17
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate (CID 164541472) is tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate is COCCO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)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-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is TYXLJLHJRMTXKQ-KSZLIROESA-N. The full InChI is InChI=1S/C32H36ClF5N4O5S/c1-16-12-40(13-17(2)42(16)30(44)47-31(3,4)5)28-20-9-21(32(36,37)38)25(19-10-22(33)24(35)11-23(19)34)27-26(20)41(29(43)39-28)14-18(15-48-27)46-8-7-45-6/h9-11,16-18H,7-8,12-15H2,1-6H3/t16-,17+,18-/m0/s1.

What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 719.17 g/mol, XLogP of 6.99, 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-[(12S)-8-(5-chloro-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]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 164541472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).