1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C18H14F4N6O3 — CID 126752270

IUPAC1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(CC(O)c4ccc(F)c(C(F)(F)F)c4)no3)c(=O)c21
InChIInChI=1S/C18H14F4N6O3/c1-27-7-23-16-15(27)17(30)28(8-24-16)6-14-25-13(26-31-14)5-12(29)9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7-8,12,29H,5-6H2,1H3
InChIKeyBENVJTCPOSVTAW-UHFFFAOYSA-N
MW438.34 g/mol
LogP2.00
Rot. Bonds5

About 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 126752270) has the molecular formula C18H14F4N6O3 and a molecular weight of 438.34 g/mol. Its IUPAC name is 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID126752270
Molecular FormulaC18H14F4N6O3
Molecular Weight438.34 g/mol
Exact Mass438.11
IUPAC Name1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(CC(O)c4ccc(F)c(C(F)(F)F)c4)no3)c(=O)c21
InChIInChI=1S/C18H14F4N6O3/c1-27-7-23-16-15(27)17(30)28(8-24-16)6-14-25-13(26-31-14)5-12(29)9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7-8,12,29H,5-6H2,1H3
InChIKeyBENVJTCPOSVTAW-UHFFFAOYSA-N
XLogP2.00
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 126752270) is 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(CC(O)c4ccc(F)c(C(F)(F)F)c4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is BENVJTCPOSVTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N6O3/c1-27-7-23-16-15(27)17(30)28(8-24-16)6-14-25-13(26-31-14)5-12(29)9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7-8,12,29H,5-6H2,1H3.
What are the key properties of 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 438.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 126752270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).