tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-oxo-12-pyrimidin-2-yloxy-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

C33H32ClF5N6O4S — CID 164541753

About tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-oxo-12-pyrimidin-2-yloxy-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)-2-oxo-12-pyrimidin-2-yloxy-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 164541753) has the molecular formula C33H32ClF5N6O4S and a molecular weight of 739.17 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-oxo-12-pyrimidin-2-yloxy-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)-2-oxo-12-pyrimidin-2-yloxy-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: 164541753
• Molecular Formula: C33H32ClF5N6O4S
• Molecular Weight: 739.17 g/mol
• Exact Mass: 738.18
• IUPAC Name: tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-oxo-12-pyrimidin-2-yloxy-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(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](Oc2ncccn2)C3)C[C@H](C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H32ClF5N6O4S/c1-16-12-43(13-17(2)45(16)31(47)49-32(3,4)5)28-20-9-21(33(37,38)39)25(19-10-22(34)24(36)11-23(19)35)27-26(20)44(30(46)42-28)14-18(15-50-27)48-29-40-7-6-8-41-29/h6-11,16-18H,12-15H2,1-5H3/t16-,17+,18-/m0/s1
• InChIKey: WNVFRQWBEJGAGY-KSZLIROESA-N
• XLogP: 7.19
• TPSA: 102.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.17
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-oxo-12-pyrimidin-2-yloxy-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)-2-oxo-12-pyrimidin-2-yloxy-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 164541753) is tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-oxo-12-pyrimidin-2-yloxy-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)-2-oxo-12-pyrimidin-2-yloxy-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)-2-oxo-12-pyrimidin-2-yloxy-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(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](Oc2ncccn2)C3)C[C@H](C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-oxo-12-pyrimidin-2-yloxy-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 WNVFRQWBEJGAGY-KSZLIROESA-N. The full InChI is InChI=1S/C33H32ClF5N6O4S/c1-16-12-43(13-17(2)45(16)31(47)49-32(3,4)5)28-20-9-21(33(37,38)39)25(19-10-22(34)24(36)11-23(19)35)27-26(20)44(30(46)42-28)14-18(15-50-27)48-29-40-7-6-8-41-29/h6-11,16-18H,12-15H2,1-5H3/t16-,17+,18-/m0/s1.

What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-oxo-12-pyrimidin-2-yloxy-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)-2-oxo-12-pyrimidin-2-yloxy-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 739.17 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-oxo-12-pyrimidin-2-yloxy-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 164541753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).