tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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

C30H33F5N4O4S — CID 156507246

About tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 156507246) has the molecular formula C30H33F5N4O4S and a molecular weight of 640.68 g/mol. Its IUPAC name is tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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: 156507246
• Molecular Formula: C30H33F5N4O4S
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.21
• IUPAC Name: tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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: COC[C@H]1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(N4CC(C)N(C(=O)OC(C)(C)C)C(C)C4)nc(=O)n1c23
• InChI: InChI=1S/C30H33F5N4O4S/c1-15-11-37(12-16(2)38(15)28(41)43-29(3,4)5)26-20-10-21(30(33,34)35)23(19-8-7-17(31)9-22(19)32)25-24(20)39(27(40)36-26)18(13-42-6)14-44-25/h7-10,15-16,18H,11-14H2,1-6H3/t15?,16?,18-/m0/s1
• InChIKey: DQCRFWAGLRDHES-HTWSVDAQSA-N
• XLogP: 6.49
• 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	640.68
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 156507246) is tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 COC[C@H]1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(N4CC(C)N(C(=O)OC(C)(C)C)C(C)C4)nc(=O)n1c23.

What is the InChIKey of tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 DQCRFWAGLRDHES-HTWSVDAQSA-N. The full InChI is InChI=1S/C30H33F5N4O4S/c1-15-11-37(12-16(2)38(15)28(41)43-29(3,4)5)26-20-10-21(30(33,34)35)23(19-8-7-17(31)9-22(19)32)25-24(20)39(27(40)36-26)18(13-42-6)14-44-25/h7-10,15-16,18H,11-14H2,1-6H3/t15?,16?,18-/m0/s1.

What are the key properties of tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 640.68 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-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 156507246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).