5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one

C14H8ClF3N2O — CID 170054149

IUPAC5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1C(c1ccc(Cl)cc1)=CC2
InChIInChI=1S/C14H8ClF3N2O/c15-8-3-1-7(2-4-8)9-5-6-10-11(9)12(21)20-13(19-10)14(16,17)18/h1-5H,6H2,(H,19,20,21)
InChIKeyOMUNWSMQIBJTHV-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.43
Rot. Bonds1

About 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one

5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one (PubChem CID 170054149) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one
PubChem CID170054149
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1C(c1ccc(Cl)cc1)=CC2
InChIInChI=1S/C14H8ClF3N2O/c15-8-3-1-7(2-4-8)9-5-6-10-11(9)12(21)20-13(19-10)14(16,17)18/h1-5H,6H2,(H,19,20,21)
InChIKeyOMUNWSMQIBJTHV-UHFFFAOYSA-N
XLogP3.43
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one (CID 170054149) is 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1C(c1ccc(Cl)cc1)=CC2.
What is the InChIKey of 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is OMUNWSMQIBJTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c15-8-3-1-7(2-4-8)9-5-6-10-11(9)12(21)20-13(19-10)14(16,17)18/h1-5H,6H2,(H,19,20,21).
What are the key properties of 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 312.68 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 170054149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).