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

C20H18F4N4OS — CID 86295241

IUPAC2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C20H18F4N4OS/c21-14-3-1-13(2-4-14)9-17(29)27-5-7-28(8-6-27)18-16-10-15(11-20(22,23)24)30-19(16)26-12-25-18/h1-4,10,12H,5-9,11H2
InChIKeyJUGSWDHSVNWUIH-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.83
Rot. Bonds4

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

2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 86295241) has the molecular formula C20H18F4N4OS and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID86295241
Molecular FormulaC20H18F4N4OS
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC Name2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C20H18F4N4OS/c21-14-3-1-13(2-4-14)9-17(29)27-5-7-28(8-6-27)18-16-10-15(11-20(22,23)24)30-19(16)26-12-25-18/h1-4,10,12H,5-9,11H2
InChIKeyJUGSWDHSVNWUIH-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one
CID 86295240
2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121338675
2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 153154890
2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)-(2-methylpropyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 160657999
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
1-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 39073278
4-(4-benzylpiperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352870
ethyl 4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46443859
piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol
CID 147124961
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364872
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 21062625

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 86295241) is 2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is JUGSWDHSVNWUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4OS/c21-14-3-1-13(2-4-14)9-17(29)27-5-7-28(8-6-27)18-16-10-15(11-20(22,23)24)30-19(16)26-12-25-18/h1-4,10,12H,5-9,11H2.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 438.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 86295241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).