1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone

C22H20F6N4O3S2 — CID 90453169

IUPAC1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CS(=O)(=O)C(F)(F)F)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C22H20F6N4O3S2/c23-21(24,25)11-16-10-17-19(29-13-30-20(17)36-16)32-7-5-31(6-8-32)18(33)9-14-1-3-15(4-2-14)12-37(34,35)22(26,27)28/h1-4,10,13H,5-9,11-12H2
InChIKeyDXPZPICNEUSSBH-UHFFFAOYSA-N
MW566.55 g/mol
LogP4.12
Rot. Bonds6

About 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone

1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone (PubChem CID 90453169) has the molecular formula C22H20F6N4O3S2 and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone
PubChem CID90453169
Molecular FormulaC22H20F6N4O3S2
Molecular Weight566.55 g/mol
Exact Mass566.09
IUPAC Name1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CS(=O)(=O)C(F)(F)F)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C22H20F6N4O3S2/c23-21(24,25)11-16-10-17-19(29-13-30-20(17)36-16)32-7-5-31(6-8-32)18(33)9-14-1-3-15(4-2-14)12-37(34,35)22(26,27)28/h1-4,10,13H,5-9,11-12H2
InChIKeyDXPZPICNEUSSBH-UHFFFAOYSA-N
XLogP4.12
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone (CID 90453169) is 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone is O=C(Cc1ccc(CS(=O)(=O)C(F)(F)F)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.
What is the InChIKey of 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone?
The InChIKey is DXPZPICNEUSSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O3S2/c23-21(24,25)11-16-10-17-19(29-13-30-20(17)36-16)32-7-5-31(6-8-32)18(33)9-14-1-3-15(4-2-14)12-37(34,35)22(26,27)28/h1-4,10,13H,5-9,11-12H2.
What are the key properties of 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone?
1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone has a molecular weight of 566.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 90453169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).