2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C15H13F3N2O2S — CID 135859876

IUPAC2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(OC(F)(F)F)cc2)nc2c1CCC2
InChIInChI=1S/C15H13F3N2O2S/c16-15(17,18)22-10-6-4-9(5-7-10)8-23-14-19-12-3-1-2-11(12)13(21)20-14/h4-7H,1-3,8H2,(H,19,20,21)
InChIKeyRWAABDCMXWMEQF-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.45
Rot. Bonds4

About 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135859876) has the molecular formula C15H13F3N2O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135859876
Molecular FormulaC15H13F3N2O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(OC(F)(F)F)cc2)nc2c1CCC2
InChIInChI=1S/C15H13F3N2O2S/c16-15(17,18)22-10-6-4-9(5-7-10)8-23-14-19-12-3-1-2-11(12)13(21)20-14/h4-7H,1-3,8H2,(H,19,20,21)
InChIKeyRWAABDCMXWMEQF-UHFFFAOYSA-N
XLogP3.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135859876) is 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(SCc2ccc(OC(F)(F)F)cc2)nc2c1CCC2.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is RWAABDCMXWMEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S/c16-15(17,18)22-10-6-4-9(5-7-10)8-23-14-19-12-3-1-2-11(12)13(21)20-14/h4-7H,1-3,8H2,(H,19,20,21).
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 342.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135859876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).