4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one

C23H19ClF5N3O5S — CID 121005813

About 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one (PubChem CID 121005813) has the molecular formula C23H19ClF5N3O5S and a molecular weight of 579.93 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one
• PubChem CID: 121005813
• Molecular Formula: C23H19ClF5N3O5S
• Molecular Weight: 579.93 g/mol
• Exact Mass: 579.07
• IUPAC Name: 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one
• SMILES: Cn1c(N2CCS(=O)(=O)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
• InChI: InChI=1S/C23H19ClF5N3O5S/c1-31-20(32-4-6-38(34,35)7-5-32)11-19(30-22(31)33)36-12-13-8-17(25)21(18(26)9-13)37-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3
• InChIKey: FLCSHCSBIFPQJJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.93
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one?

The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one (CID 121005813) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one.

What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one?

The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one is Cn1c(N2CCS(=O)(=O)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O.

What is the InChIKey of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one?

The InChIKey is FLCSHCSBIFPQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5N3O5S/c1-31-20(32-4-6-38(34,35)7-5-32)11-19(30-22(31)33)36-12-13-8-17(25)21(18(26)9-13)37-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3.

What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one?

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one has a molecular weight of 579.93 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methylpyrimidin-2-one is sourced from PubChem (CID 121005813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).