methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate

C28H26ClF3N2O5S — CID 131728484

About methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate

methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (PubChem CID 131728484) has the molecular formula C28H26ClF3N2O5S and a molecular weight of 595.04 g/mol. Its IUPAC name is methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
• PubChem CID: 131728484
• Molecular Formula: C28H26ClF3N2O5S
• Molecular Weight: 595.04 g/mol
• Exact Mass: 594.12
• IUPAC Name: methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
• SMILES: COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc(Cl)c1O2
• InChI: InChI=1S/C28H26ClF3N2O5S/c1-17-11-19(27(35)38-2)13-24-25(17)39-26-20(16-40(24,36)37)12-22(14-23(26)29)34-9-7-33(8-10-34)15-18-3-5-21(6-4-18)28(30,31)32/h3-6,11-14H,7-10,15-16H2,1-2H3
• InChIKey: RZASJHGWPAVXFS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.04
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?

The IUPAC name of methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (CID 131728484) is methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.

What is the SMILES notation for methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?

The canonical SMILES for methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc(Cl)c1O2.

What is the InChIKey of methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?

The InChIKey is RZASJHGWPAVXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N2O5S/c1-17-11-19(27(35)38-2)13-24-25(17)39-26-20(16-40(24,36)37)12-22(14-23(26)29)34-9-7-33(8-10-34)15-18-3-5-21(6-4-18)28(30,31)32/h3-6,11-14H,7-10,15-16H2,1-2H3.

What are the key properties of methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?

methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate has a molecular weight of 595.04 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10-chloro-1-methyl-5,5-dioxo-8-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is sourced from PubChem (CID 131728484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).