1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C25H27Cl2F4N3O3S — CID 75148363

About 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 75148363) has the molecular formula C25H27Cl2F4N3O3S and a molecular weight of 596.47 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
• PubChem CID: 75148363
• Molecular Formula: C25H27Cl2F4N3O3S
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.11
• IUPAC Name: 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)CN2CCS(=O)(=O)CC2)CC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H27Cl2F4N3O3S/c1-32(12-16-2-4-19(22(28)10-16)25(29,30)31)23-14-34(13-18(23)17-3-5-20(26)21(27)11-17)24(35)15-33-6-8-38(36,37)9-7-33/h2-5,10-11,18,23H,6-9,12-15H2,1H3
• InChIKey: DRNWPCQUYJCDGQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?

The IUPAC name of 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 75148363) is 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?

The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)CN2CCS(=O)(=O)CC2)CC1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?

The InChIKey is DRNWPCQUYJCDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F4N3O3S/c1-32(12-16-2-4-19(22(28)10-16)25(29,30)31)23-14-34(13-18(23)17-3-5-20(26)21(27)11-17)24(35)15-33-6-8-38(36,37)9-7-33/h2-5,10-11,18,23H,6-9,12-15H2,1H3.

What are the key properties of 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?

1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 596.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 75148363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).