2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

C20H19ClF3N5O3 — CID 137426233

IUPAC2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCc1noc(CNC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)n1
InChIInChI=1S/C20H19ClF3N5O3/c1-12-26-18(32-28-12)10-25-17(30)11-29-16(3-2-8-20(22,23)24)27-15(9-19(29)31)13-4-6-14(21)7-5-13/h4-7,9H,2-3,8,10-11H2,1H3,(H,25,30)
InChIKeyKLJJDXNYGZVSIH-UHFFFAOYSA-N
MW469.85 g/mol
LogP3.46
Rot. Bonds8

About 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide (PubChem CID 137426233) has the molecular formula C20H19ClF3N5O3 and a molecular weight of 469.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
PubChem CID137426233
Molecular FormulaC20H19ClF3N5O3
Molecular Weight469.85 g/mol
Exact Mass469.11
IUPAC Name2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCc1noc(CNC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)n1
InChIInChI=1S/C20H19ClF3N5O3/c1-12-26-18(32-28-12)10-25-17(30)11-29-16(3-2-8-20(22,23)24)27-15(9-19(29)31)13-4-6-14(21)7-5-13/h4-7,9H,2-3,8,10-11H2,1H3,(H,25,30)
InChIKeyKLJJDXNYGZVSIH-UHFFFAOYSA-N
XLogP3.46
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide (CID 137426233) is 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide is Cc1noc(CNC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)n1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The InChIKey is KLJJDXNYGZVSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O3/c1-12-26-18(32-28-12)10-25-17(30)11-29-16(3-2-8-20(22,23)24)27-15(9-19(29)31)13-4-6-14(21)7-5-13/h4-7,9H,2-3,8,10-11H2,1H3,(H,25,30).
What are the key properties of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide has a molecular weight of 469.85 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 137426233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).