tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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

C28H30ClF4N5O3S — CID 169267817

About tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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-chloro-12-(3-fluoro-4-pyridinyl)-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 169267817) has the molecular formula C28H30ClF4N5O3S and a molecular weight of 628.09 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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-chloro-12-(3-fluoro-4-pyridinyl)-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: 169267817
• Molecular Formula: C28H30ClF4N5O3S
• Molecular Weight: 628.09 g/mol
• Exact Mass: 627.17
• IUPAC Name: tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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: C[C@@H]1CN(c2nc(=O)n3c4c(c(Cl)c(C(F)(F)F)cc24)SC[C@@H](c2ccncc2F)C3)C[C@H](C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H30ClF4N5O3S/c1-14-10-36(11-15(2)38(14)26(40)41-27(3,4)5)24-18-8-19(28(31,32)33)21(29)23-22(18)37(25(39)35-24)12-16(13-42-23)17-6-7-34-9-20(17)30/h6-9,14-16H,10-13H2,1-5H3/t14-,15+,16-/m0/s1
• InChIKey: QHIXQRGRIHBVAX-XHSDSOJGSA-N
• XLogP: 6.33
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.09
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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-chloro-12-(3-fluoro-4-pyridinyl)-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 169267817) is tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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-chloro-12-(3-fluoro-4-pyridinyl)-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-chloro-12-(3-fluoro-4-pyridinyl)-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 C[C@@H]1CN(c2nc(=O)n3c4c(c(Cl)c(C(F)(F)F)cc24)SC[C@@H](c2ccncc2F)C3)C[C@H](C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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 QHIXQRGRIHBVAX-XHSDSOJGSA-N. The full InChI is InChI=1S/C28H30ClF4N5O3S/c1-14-10-36(11-15(2)38(14)26(40)41-27(3,4)5)24-18-8-19(28(31,32)33)21(29)23-22(18)37(25(39)35-24)12-16(13-42-23)17-6-7-34-9-20(17)30/h6-9,14-16H,10-13H2,1-5H3/t14-,15+,16-/m0/s1.

What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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-chloro-12-(3-fluoro-4-pyridinyl)-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 628.09 g/mol, XLogP of 6.33, 2 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-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-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 169267817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).