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

C21H19F3N2O4 — CID 58074531

IUPAC4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid
SMILESCC(C(C(=O)O)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F
InChIInChI=1S/C21H19F3N2O4/c1-13(21(22,23)24)18(20(28)29)15-9-7-14(8-10-15)11-26-17(27)12-30-19(25-26)16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3,(H,28,29)
InChIKeyZGINFCANPNUTEN-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.77
Rot. Bonds6

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

4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid (PubChem CID 58074531) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid
PubChem CID58074531
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid
SMILESCC(C(C(=O)O)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F
InChIInChI=1S/C21H19F3N2O4/c1-13(21(22,23)24)18(20(28)29)15-9-7-14(8-10-15)11-26-17(27)12-30-19(25-26)16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3,(H,28,29)
InChIKeyZGINFCANPNUTEN-UHFFFAOYSA-N
XLogP3.77
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid (CID 58074531) is 4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid is CC(C(C(=O)O)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid?
The InChIKey is ZGINFCANPNUTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-13(21(22,23)24)18(20(28)29)15-9-7-14(8-10-15)11-26-17(27)12-30-19(25-26)16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3,(H,28,29).
What are the key properties of 4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid?
4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid has a molecular weight of 420.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 58074531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).