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2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid

C23H24F3N3O5 — CID 171612791

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(C)n2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C23H24F3N3O5/c1-13-10-16(11-14(2)19(13)34-22(4,5)20(30)31)15(3)29-21(32)28(12-27-29)17-6-8-18(9-7-17)33-23(24,25)26/h6-12,15H,1-5H3,(H,30,31)
InChIKeyYAOISFAWBJOERH-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.40
Rot. Bonds7

About 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171612791) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID171612791
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(C)n2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C23H24F3N3O5/c1-13-10-16(11-14(2)19(13)34-22(4,5)20(30)31)15(3)29-21(32)28(12-27-29)17-6-8-18(9-7-17)33-23(24,25)26/h6-12,15H,1-5H3,(H,30,31)
InChIKeyYAOISFAWBJOERH-UHFFFAOYSA-N
XLogP4.40
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid (CID 171612791) is 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid is Cc1cc(C(C)n2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YAOISFAWBJOERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-13-10-16(11-14(2)19(13)34-22(4,5)20(30)31)15(3)29-21(32)28(12-27-29)17-6-8-18(9-7-17)33-23(24,25)26/h6-12,15H,1-5H3,(H,30,31).
What are the key properties of 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 479.46 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[1-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171612791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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