1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one

C18H16ClF5N4O — CID 24891468

IUPAC1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
SMILESCC(CCc1nc2c(ncn2CC(F)F)c(=O)n1-c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H16ClF5N4O/c1-10(18(22,23)24)2-7-14-26-16-15(25-9-27(16)8-13(20)21)17(29)28(14)12-5-3-11(19)4-6-12/h3-6,9-10,13H,2,7-8H2,1H3
InChIKeyIONBHRQKWHWAEM-UHFFFAOYSA-N
MW434.80 g/mol
LogP4.63
Rot. Bonds6

About 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one

1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one (PubChem CID 24891468) has the molecular formula C18H16ClF5N4O and a molecular weight of 434.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
PubChem CID24891468
Molecular FormulaC18H16ClF5N4O
Molecular Weight434.80 g/mol
Exact Mass434.09
IUPAC Name1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
SMILESCC(CCc1nc2c(ncn2CC(F)F)c(=O)n1-c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H16ClF5N4O/c1-10(18(22,23)24)2-7-14-26-16-15(25-9-27(16)8-13(20)21)17(29)28(14)12-5-3-11(19)4-6-12/h3-6,9-10,13H,2,7-8H2,1H3
InChIKeyIONBHRQKWHWAEM-UHFFFAOYSA-N
XLogP4.63
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one with MolForge

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Related Compounds

1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891515
1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
CID 69080388
1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
CID 69078907
1-(4-chlorophenyl)-2-[(2,3-difluorophenyl)methyl]-9-ethylpurin-6-one
CID 69078134
2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
CID 67240540
1-(4-chlorophenyl)-2-[(2,6-difluorophenyl)-fluoromethyl]-9-ethylpurin-6-one
CID 69075988
1-(4-chlorophenyl)-2-[(4,4-difluorocyclohexyl)methyl]-9-ethylpurin-6-one
CID 69077555
1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
CID 86636667
1-(4-chlorophenyl)-9-ethyl-2-(1-phenylethyl)purin-6-one
CID 69075737
2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
CID 69078608
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
1-(4-chlorophenyl)-9-ethyl-2-[(6-morpholin-4-yl-3-pyridinyl)methyl]purin-6-one
CID 69080548

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one (CID 24891468) is 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one is CC(CCc1nc2c(ncn2CC(F)F)c(=O)n1-c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one?
The InChIKey is IONBHRQKWHWAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF5N4O/c1-10(18(22,23)24)2-7-14-26-16-15(25-9-27(16)8-13(20)21)17(29)28(14)12-5-3-11(19)4-6-12/h3-6,9-10,13H,2,7-8H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one?
1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one has a molecular weight of 434.80 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one is sourced from PubChem (CID 24891468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).