5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

C20H17F3N4O2S — CID 123771054

IUPAC5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1cc(O)ccc1Cn1c(N2CCCCC2)nc2c(C(F)(F)F)csc2c1=O
InChIInChI=1S/C20H17F3N4O2S/c21-20(22,23)15-11-30-17-16(15)25-19(26-6-2-1-3-7-26)27(18(17)29)10-12-4-5-14(28)8-13(12)9-24/h4-5,8,11,28H,1-3,6-7,10H2
InChIKeyPFYIAOBNSQNEER-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.09
Rot. Bonds3

About 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 123771054) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
PubChem CID123771054
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Name5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1cc(O)ccc1Cn1c(N2CCCCC2)nc2c(C(F)(F)F)csc2c1=O
InChIInChI=1S/C20H17F3N4O2S/c21-20(22,23)15-11-30-17-16(15)25-19(26-6-2-1-3-7-26)27(18(17)29)10-12-4-5-14(28)8-13(12)9-24/h4-5,8,11,28H,1-3,6-7,10H2
InChIKeyPFYIAOBNSQNEER-UHFFFAOYSA-N
XLogP4.09
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (CID 123771054) is 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is N#Cc1cc(O)ccc1Cn1c(N2CCCCC2)nc2c(C(F)(F)F)csc2c1=O.
What is the InChIKey of 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is PFYIAOBNSQNEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c21-20(22,23)15-11-30-17-16(15)25-19(26-6-2-1-3-7-26)27(18(17)29)10-12-4-5-14(28)8-13(12)9-24/h4-5,8,11,28H,1-3,6-7,10H2.
What are the key properties of 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 434.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 123771054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).