tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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

C36H42F5N5O4S — CID 164541684

About tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 164541684) has the molecular formula C36H42F5N5O4S and a molecular weight of 735.82 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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: 164541684
• Molecular Formula: C36H42F5N5O4S
• Molecular Weight: 735.82 g/mol
• Exact Mass: 735.29
• IUPAC Name: tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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: C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CN2CCC3(CC2)COC3)C[C@H](C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H42F5N5O4S/c1-20-14-44(15-21(2)45(20)33(48)50-34(3,4)5)31-25-13-26(36(39,40)41)28(24-7-6-22(37)12-27(24)38)30-29(25)46(32(47)42-31)23(17-51-30)16-43-10-8-35(9-11-43)18-49-19-35/h6-7,12-13,20-21,23H,8-11,14-19H2,1-5H3/t20-,21+,23-/m0/s1
• InChIKey: VLMDYBDEVHTOFG-XJUOHMSHSA-N
• XLogP: 6.95
• TPSA: 80.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.82
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 164541684) is tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CN2CCC3(CC2)COC3)C[C@H](C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 VLMDYBDEVHTOFG-XJUOHMSHSA-N. The full InChI is InChI=1S/C36H42F5N5O4S/c1-20-14-44(15-21(2)45(20)33(48)50-34(3,4)5)31-25-13-26(36(39,40)41)28(24-7-6-22(37)12-27(24)38)30-29(25)46(32(47)42-31)23(17-51-30)16-43-10-8-35(9-11-43)18-49-19-35/h6-7,12-13,20-21,23H,8-11,14-19H2,1-5H3/t20-,21+,23-/m0/s1.

What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 735.82 g/mol, XLogP of 6.95, 4 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-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 164541684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).