tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

C31H35ClF4N4O5S — CID 164542401

About tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 164542401) has the molecular formula C31H35ClF4N4O5S and a molecular weight of 687.16 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 164542401
• Molecular Formula: C31H35ClF4N4O5S
• Molecular Weight: 687.16 g/mol
• Exact Mass: 686.20
• IUPAC Name: tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: COCOC[C@H]1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc(=O)n1c23
• InChI: InChI=1S/C31H35ClF4N4O5S/c1-16-11-38(12-17(2)39(16)29(42)45-30(3,4)5)27-20-10-21(31(34,35)36)24(18-7-8-23(33)22(32)9-18)26-25(20)40(28(41)37-27)19(14-46-26)13-44-15-43-6/h7-10,16-17,19H,11-15H2,1-6H3/t16-,17+,19-/m0/s1
• InChIKey: PZFLAOAQJCLIQE-SCTDSRPQSA-N
• XLogP: 6.98
• TPSA: 86.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.16
LogP ≤ 5	6.98
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 164542401) is tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is COCOC[C@H]1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc(=O)n1c23.

What is the InChIKey of tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is PZFLAOAQJCLIQE-SCTDSRPQSA-N. The full InChI is InChI=1S/C31H35ClF4N4O5S/c1-16-11-38(12-17(2)39(16)29(42)45-30(3,4)5)27-20-10-21(31(34,35)36)24(18-7-8-23(33)22(32)9-18)26-25(20)40(28(41)37-27)19(14-46-26)13-44-15-43-6/h7-10,16-17,19H,11-15H2,1-6H3/t16-,17+,19-/m0/s1.

What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 687.16 g/mol, XLogP of 6.98, 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-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 164542401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).