tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate

C29H31F5N4O4S — CID 167115507

About tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 167115507) has the molecular formula C29H31F5N4O4S and a molecular weight of 626.65 g/mol. Its IUPAC name is tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 167115507
• Molecular Formula: C29H31F5N4O4S
• Molecular Weight: 626.65 g/mol
• Exact Mass: 626.20
• IUPAC Name: tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: COCC1Cn2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)CC3C)c3cc(C(F)(F)F)c(-c4ccc(F)cc4F)c(c32)S1
• InChI: InChI=1S/C29H31F5N4O4S/c1-15-12-36(27(40)42-28(2,3)4)8-9-37(15)25-19-11-20(29(32,33)34)22(18-7-6-16(30)10-21(18)31)24-23(19)38(26(39)35-25)13-17(43-24)14-41-5/h6-7,10-11,15,17H,8-9,12-14H2,1-5H3
• InChIKey: JZQBDOUYWOTNKZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 76.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate (CID 167115507) is tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate is COCC1Cn2c(=O)nc(N3CCN(C(=O)OC(C)(C)C)CC3C)c3cc(C(F)(F)F)c(-c4ccc(F)cc4F)c(c32)S1.

What is the InChIKey of tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is JZQBDOUYWOTNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N4O4S/c1-15-12-36(27(40)42-28(2,3)4)8-9-37(15)25-19-11-20(29(32,33)34)22(18-7-6-16(30)10-21(18)31)24-23(19)38(26(39)35-25)13-17(43-24)14-41-5/h6-7,10-11,15,17H,8-9,12-14H2,1-5H3.

What are the key properties of tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 626.65 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-(2,4-difluorophenyl)-11-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167115507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).