6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid

C23H23F3N2O4 — CID 58136308

IUPAC6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid
SMILESCC(CC(C(=O)O)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)CC(F)(F)F
InChIInChI=1S/C23H23F3N2O4/c1-15(12-23(24,25)26)11-19(22(30)31)17-9-7-16(8-10-17)13-28-20(29)14-32-21(27-28)18-5-3-2-4-6-18/h2-10,15,19H,11-14H2,1H3,(H,30,31)
InChIKeyBXAMIKUDVMJZDT-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.55
Rot. Bonds8

About 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid

6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid (PubChem CID 58136308) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid
PubChem CID58136308
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid
SMILESCC(CC(C(=O)O)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)CC(F)(F)F
InChIInChI=1S/C23H23F3N2O4/c1-15(12-23(24,25)26)11-19(22(30)31)17-9-7-16(8-10-17)13-28-20(29)14-32-21(27-28)18-5-3-2-4-6-18/h2-10,15,19H,11-14H2,1H3,(H,30,31)
InChIKeyBXAMIKUDVMJZDT-UHFFFAOYSA-N
XLogP4.55
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid (CID 58136308) is 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid is CC(CC(C(=O)O)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)CC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid?
The InChIKey is BXAMIKUDVMJZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-15(12-23(24,25)26)11-19(22(30)31)17-9-7-16(8-10-17)13-28-20(29)14-32-21(27-28)18-5-3-2-4-6-18/h2-10,15,19H,11-14H2,1H3,(H,30,31).
What are the key properties of 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid?
6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid has a molecular weight of 448.44 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-4-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]hexanoic acid is sourced from PubChem (CID 58136308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).