3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C19H17F3N4OS — CID 10223010

IUPAC3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)11-16(27)25-6-8-26(9-7-25)17-14-10-15(13-4-2-1-3-5-13)28-18(14)24-12-23-17/h1-5,10,12H,6-9,11H2
InChIKeyJIRGUCMULIMSIU-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.96
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 10223010) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID10223010
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)11-16(27)25-6-8-26(9-7-25)17-14-10-15(13-4-2-1-3-5-13)28-18(14)24-12-23-17/h1-5,10,12H,6-9,11H2
InChIKeyJIRGUCMULIMSIU-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 10223010) is 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is JIRGUCMULIMSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c20-19(21,22)11-16(27)25-6-8-26(9-7-25)17-14-10-15(13-4-2-1-3-5-13)28-18(14)24-12-23-17/h1-5,10,12H,6-9,11H2.
What are the key properties of 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 406.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10223010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).