2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide

C18H20ClF3N4O4S — CID 137426070

IUPAC2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide
SMILESNS(=O)(=O)CCNC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C18H20ClF3N4O4S/c19-13-5-3-12(4-6-13)14-10-17(28)26(11-16(27)24-8-9-31(23,29)30)15(25-14)2-1-7-18(20,21)22/h3-6,10H,1-2,7-9,11H2,(H,24,27)(H2,23,29,30)
InChIKeyHLVBPLCJFTXCIN-UHFFFAOYSA-N
MW480.90 g/mol
LogP1.85
Rot. Bonds9

About 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide

2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide (PubChem CID 137426070) has the molecular formula C18H20ClF3N4O4S and a molecular weight of 480.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide
PubChem CID137426070
Molecular FormulaC18H20ClF3N4O4S
Molecular Weight480.90 g/mol
Exact Mass480.08
IUPAC Name2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide
SMILESNS(=O)(=O)CCNC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C18H20ClF3N4O4S/c19-13-5-3-12(4-6-13)14-10-17(28)26(11-16(27)24-8-9-31(23,29)30)15(25-14)2-1-7-18(20,21)22/h3-6,10H,1-2,7-9,11H2,(H,24,27)(H2,23,29,30)
InChIKeyHLVBPLCJFTXCIN-UHFFFAOYSA-N
XLogP1.85
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide
CID 129198105
N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide
CID 145024850
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 137426136
N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426159
2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide
CID 148502641
6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129198073
N-(2-amino-2-oxoethyl)-3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]benzamide
CID 129198088
3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 129197985
N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426165
3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 159449379
3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one;2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid
CID 160791840
3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
CID 129198089

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide (CID 137426070) is 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide is NS(=O)(=O)CCNC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(Cl)cc2)cc1=O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide?
The InChIKey is HLVBPLCJFTXCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O4S/c19-13-5-3-12(4-6-13)14-10-17(28)26(11-16(27)24-8-9-31(23,29)30)15(25-14)2-1-7-18(20,21)22/h3-6,10H,1-2,7-9,11H2,(H,24,27)(H2,23,29,30).
What are the key properties of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide?
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide has a molecular weight of 480.90 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide is sourced from PubChem (CID 137426070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).