2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

C13H8ClF4N3O4 — CID 158293375

IUPAC2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NO)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H8ClF4N3O4/c1-20-9(13(16,17)18)4-10(22)21(12(20)24)8-2-5(11(23)19-25)6(14)3-7(8)15/h2-4,25H,1H3,(H,19,23)
InChIKeyDOUJHIHJQMKJGI-UHFFFAOYSA-N
MW381.67 g/mol
LogP1.47
Rot. Bonds2

About 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (PubChem CID 158293375) has the molecular formula C13H8ClF4N3O4 and a molecular weight of 381.67 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
PubChem CID158293375
Molecular FormulaC13H8ClF4N3O4
Molecular Weight381.67 g/mol
Exact Mass381.01
IUPAC Name2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NO)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H8ClF4N3O4/c1-20-9(13(16,17)18)4-10(22)21(12(20)24)8-2-5(11(23)19-25)6(14)3-7(8)15/h2-4,25H,1H3,(H,19,23)
InChIKeyDOUJHIHJQMKJGI-UHFFFAOYSA-N
XLogP1.47
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.67
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
N-(tert-butylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620565
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
N-(butan-2-ylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620569
methyl (1Z)-2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarboximidate
CID 18740540
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
CID 170444694
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide
CID 19832671
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2-methylpropyl)benzenecarbothioamide
CID 150223828
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylformamide;ethane
CID 91055489
[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 150812769

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (CID 158293375) is 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NO)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The InChIKey is DOUJHIHJQMKJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N3O4/c1-20-9(13(16,17)18)4-10(22)21(12(20)24)8-2-5(11(23)19-25)6(14)3-7(8)15/h2-4,25H,1H3,(H,19,23).
What are the key properties of 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide has a molecular weight of 381.67 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is sourced from PubChem (CID 158293375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).