3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

C21H20F4N4O3S — CID 20921926

IUPAC3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H20F4N4O3S/c22-15-3-1-2-4-17(15)28-9-11-29(12-10-28)20(30)8-7-19-26-16-13-14(21(23,24)25)5-6-18(16)33(31,32)27-19/h1-6,13H,7-12H2,(H,26,27)
InChIKeyQOEBRZVHWOGEGA-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.49
Rot. Bonds4

About 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 20921926) has the molecular formula C21H20F4N4O3S and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID20921926
Molecular FormulaC21H20F4N4O3S
Molecular Weight484.48 g/mol
Exact Mass484.12
IUPAC Name3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H20F4N4O3S/c22-15-3-1-2-4-17(15)28-9-11-29(12-10-28)20(30)8-7-19-26-16-13-14(21(23,24)25)5-6-18(16)33(31,32)27-19/h1-6,13H,7-12H2,(H,26,27)
InChIKeyQOEBRZVHWOGEGA-UHFFFAOYSA-N
XLogP3.49
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one (CID 20921926) is 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is QOEBRZVHWOGEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3S/c22-15-3-1-2-4-17(15)28-9-11-29(12-10-28)20(30)8-7-19-26-16-13-14(21(23,24)25)5-6-18(16)33(31,32)27-19/h1-6,13H,7-12H2,(H,26,27).
What are the key properties of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one?
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 484.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 20921926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).