4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

C15H13F3N2OS — CID 7185397

IUPAC4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c([nH]1)CCC2
InChIInChI=1S/C15H13F3N2OS/c16-15(17,18)10-6-4-9(5-7-10)8-22-13-11-2-1-3-12(11)19-14(21)20-13/h4-7H,1-3,8H2,(H,19,20,21)
InChIKeyMFAXYUYMFOWHLY-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.57
Rot. Bonds3

About 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (PubChem CID 7185397) has the molecular formula C15H13F3N2OS and a molecular weight of 326.34 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
PubChem CID7185397
Molecular FormulaC15H13F3N2OS
Molecular Weight326.34 g/mol
Exact Mass326.07
IUPAC Name4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c([nH]1)CCC2
InChIInChI=1S/C15H13F3N2OS/c16-15(17,18)10-6-4-9(5-7-10)8-22-13-11-2-1-3-12(11)19-14(21)20-13/h4-7H,1-3,8H2,(H,19,20,21)
InChIKeyMFAXYUYMFOWHLY-UHFFFAOYSA-N
XLogP3.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (CID 7185397) is 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c([nH]1)CCC2.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The InChIKey is MFAXYUYMFOWHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c16-15(17,18)10-6-4-9(5-7-10)8-22-13-11-2-1-3-12(11)19-14(21)20-13/h4-7H,1-3,8H2,(H,19,20,21).
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one has a molecular weight of 326.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 7185397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).