tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-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

C29H30ClF5N4O3S — CID 167115521

About tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-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 4-[8-(5-chloro-2,4-difluorophenyl)-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 167115521) has the molecular formula C29H30ClF5N4O3S and a molecular weight of 645.09 g/mol. Its IUPAC name is tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-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 4-[8-(5-chloro-2,4-difluorophenyl)-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: 167115521
• Molecular Formula: C29H30ClF5N4O3S
• Molecular Weight: 645.09 g/mol
• Exact Mass: 644.16
• IUPAC Name: tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-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: CC1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)CC(C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H30ClF5N4O3S/c1-14-12-37(13-15(2)39(14)27(41)42-28(3,4)5)25-17-9-18(29(33,34)35)22(16-10-19(30)21(32)11-20(16)31)24-23(17)38(26(40)36-25)7-6-8-43-24/h9-11,14-15H,6-8,12-13H2,1-5H3
• InChIKey: HFGJOIYANLBPJZ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.09
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-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 4-[8-(5-chloro-2,4-difluorophenyl)-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 167115521) is tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-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 4-[8-(5-chloro-2,4-difluorophenyl)-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 4-[8-(5-chloro-2,4-difluorophenyl)-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 CC1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCCC3)CC(C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-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 HFGJOIYANLBPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF5N4O3S/c1-14-12-37(13-15(2)39(14)27(41)42-28(3,4)5)25-17-9-18(29(33,34)35)22(16-10-19(30)21(32)11-20(16)31)24-23(17)38(26(40)36-25)7-6-8-43-24/h9-11,14-15H,6-8,12-13H2,1-5H3.

What are the key properties of tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-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 4-[8-(5-chloro-2,4-difluorophenyl)-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 645.09 g/mol, XLogP of 7.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-(5-chloro-2,4-difluorophenyl)-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 167115521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).