5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide

C20H12F4N4O — CID 11689855

IUPAC5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C20H12F4N4O/c21-17-7-6-12(4-5-13-10-26-19(25)27-11-13)8-16(17)18(29)28-15-3-1-2-14(9-15)20(22,23)24/h1-3,6-11H,(H,28,29)(H2,25,26,27)
InChIKeyYEVPZIUDTUZJGY-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.87
Rot. Bonds2

About 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11689855) has the molecular formula C20H12F4N4O and a molecular weight of 400.34 g/mol. Its IUPAC name is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID11689855
Molecular FormulaC20H12F4N4O
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C20H12F4N4O/c21-17-7-6-12(4-5-13-10-26-19(25)27-11-13)8-16(17)18(29)28-15-3-1-2-14(9-15)20(22,23)24/h1-3,6-11H,(H,28,29)(H2,25,26,27)
InChIKeyYEVPZIUDTUZJGY-UHFFFAOYSA-N
XLogP3.87
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide (CID 11689855) is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide is Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1.
What is the InChIKey of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YEVPZIUDTUZJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O/c21-17-7-6-12(4-5-13-10-26-19(25)27-11-13)8-16(17)18(29)28-15-3-1-2-14(9-15)20(22,23)24/h1-3,6-11H,(H,28,29)(H2,25,26,27).
What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide?
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 400.34 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11689855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).