2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide

C16H14F3N5O3 — CID 102165595

IUPAC2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide
SMILESCn1c(=O)c2c(nc(NC(=O)c3ccccc3C(F)(F)F)n2C)n(C)c1=O
InChIInChI=1S/C16H14F3N5O3/c1-22-10-11(23(2)15(27)24(3)13(10)26)20-14(22)21-12(25)8-6-4-5-7-9(8)16(17,18)19/h4-7H,1-3H3,(H,20,21,25)
InChIKeyPXTIYXOXNFFVKL-UHFFFAOYSA-N
MW381.31 g/mol
LogP1.24
Rot. Bonds2

About 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide

2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide (PubChem CID 102165595) has the molecular formula C16H14F3N5O3 and a molecular weight of 381.31 g/mol. Its IUPAC name is 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide.

Molecular Properties

Compound Name2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide
PubChem CID102165595
Molecular FormulaC16H14F3N5O3
Molecular Weight381.31 g/mol
Exact Mass381.10
IUPAC Name2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide
SMILESCn1c(=O)c2c(nc(NC(=O)c3ccccc3C(F)(F)F)n2C)n(C)c1=O
InChIInChI=1S/C16H14F3N5O3/c1-22-10-11(23(2)15(27)24(3)13(10)26)20-14(22)21-12(25)8-6-4-5-7-9(8)16(17,18)19/h4-7H,1-3H3,(H,20,21,25)
InChIKeyPXTIYXOXNFFVKL-UHFFFAOYSA-N
XLogP1.24
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-2-(trifluoromethyl)benzamide
CID 108808047
N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(trifluoromethyl)benzohydrazide
CID 43935386
N-[1-(2-methoxyethyl)tetrazol-5-yl]-2-(trifluoromethyl)benzamide
CID 138051378
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
(1,3,7-trimethyl-2,6-dioxopurin-8-yl) 2-hydroxybenzoate
CID 57294706
2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide
CID 3368149
8-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 5356669
N-[1-methyl-2-(2-phenylethyl)benzimidazol-5-yl]-2-(trifluoromethyl)benzamide
CID 46328944
N-(2-methoxy-4,6-dimethylpyrimidin-5-yl)-2-(trifluoromethyl)benzamide
CID 121137096
[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
CID 18543447
N-(4-hydroxyphenyl)-2-(trifluoromethyl)benzamide
CID 28739363
N-(2-oxopropyl)-2-(trifluoromethyl)benzamide
CID 64997392

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide?
The IUPAC name of 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide (CID 102165595) is 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide.
What is the SMILES notation for 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide?
The canonical SMILES for 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide is Cn1c(=O)c2c(nc(NC(=O)c3ccccc3C(F)(F)F)n2C)n(C)c1=O.
What is the InChIKey of 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide?
The InChIKey is PXTIYXOXNFFVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3/c1-22-10-11(23(2)15(27)24(3)13(10)26)20-14(22)21-12(25)8-6-4-5-7-9(8)16(17,18)19/h4-7H,1-3H3,(H,20,21,25).
What are the key properties of 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide?
2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide has a molecular weight of 381.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzamide is sourced from PubChem (CID 102165595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).