5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid

C21H19F3N2O4 — CID 58074530

IUPAC5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid
SMILESO=C(O)C(CCC(F)(F)F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C21H19F3N2O4/c22-21(23,24)11-10-17(20(28)29)15-8-6-14(7-9-15)12-26-18(27)13-30-19(25-26)16-4-2-1-3-5-16/h1-9,17H,10-13H2,(H,28,29)
InChIKeyADMARFIMQOPYGB-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.92
Rot. Bonds7

About 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid

5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid (PubChem CID 58074530) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid
PubChem CID58074530
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid
SMILESO=C(O)C(CCC(F)(F)F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C21H19F3N2O4/c22-21(23,24)11-10-17(20(28)29)15-8-6-14(7-9-15)12-26-18(27)13-30-19(25-26)16-4-2-1-3-5-16/h1-9,17H,10-13H2,(H,28,29)
InChIKeyADMARFIMQOPYGB-UHFFFAOYSA-N
XLogP3.92
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid?
The IUPAC name of 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid (CID 58074530) is 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid is O=C(O)C(CCC(F)(F)F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1.
What is the InChIKey of 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid?
The InChIKey is ADMARFIMQOPYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c22-21(23,24)11-10-17(20(28)29)15-8-6-14(7-9-15)12-26-18(27)13-30-19(25-26)16-4-2-1-3-5-16/h1-9,17H,10-13H2,(H,28,29).
What are the key properties of 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid?
5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid has a molecular weight of 420.39 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoic acid is sourced from PubChem (CID 58074530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).