2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C22H22F3N3O4 — CID 171612762

IUPAC2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILES[2H]C([2H])(c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)n1ncn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H22F3N3O4/c1-13-9-15(10-14(2)18(13)32-21(3,4)19(29)30)11-28-20(31)27(12-26-28)17-7-5-16(6-8-17)22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30)/i11D2
InChIKeyLKTOCSUOSMHIHM-ZWGOZCLVSA-N
MW451.44 g/mol
LogP3.96
Rot. Bonds6

About 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 171612762) has the molecular formula C22H22F3N3O4 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID171612762
Molecular FormulaC22H22F3N3O4
Molecular Weight451.44 g/mol
Exact Mass451.17
IUPAC Name2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILES[2H]C([2H])(c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)n1ncn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H22F3N3O4/c1-13-9-15(10-14(2)18(13)32-21(3,4)19(29)30)11-28-20(31)27(12-26-28)17-7-5-16(6-8-17)22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30)/i11D2
InChIKeyLKTOCSUOSMHIHM-ZWGOZCLVSA-N
XLogP3.96
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171612686
2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 171612660
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
2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate
CID 175847259
2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid
CID 171612793
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775
2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 176907551
3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 174303131
tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 22122375
2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 176907550
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 71616411
2-[4-[3-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 59015822

Frequently Asked Questions

What is the IUPAC name of 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 171612762) is 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is [2H]C([2H])(c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)n1ncn(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is LKTOCSUOSMHIHM-ZWGOZCLVSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-13-9-15(10-14(2)18(13)32-21(3,4)19(29)30)11-28-20(31)27(12-26-28)17-7-5-16(6-8-17)22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30)/i11D2.
What are the key properties of 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 451.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[dideuterio-[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171612762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).