2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid

C25H26F3N3O7 — CID 67548821

IUPAC2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid
SMILESCCCn1c(COC(=O)c2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C25H26F3N3O7/c1-4-13-30-20(15-36-21(32)17-7-11-18(12-8-17)37-24(2,3)22(33)34)29-31(23(30)35)14-16-5-9-19(10-6-16)38-25(26,27)28/h5-12H,4,13-15H2,1-3H3,(H,33,34)
InChIKeyBFYCGPJDIXQYPU-UHFFFAOYSA-N
MW537.49 g/mol
LogP4.00
Rot. Bonds11

About 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid

2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid (PubChem CID 67548821) has the molecular formula C25H26F3N3O7 and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid
PubChem CID67548821
Molecular FormulaC25H26F3N3O7
Molecular Weight537.49 g/mol
Exact Mass537.17
IUPAC Name2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid
SMILESCCCn1c(COC(=O)c2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C25H26F3N3O7/c1-4-13-30-20(15-36-21(32)17-7-11-18(12-8-17)37-24(2,3)22(33)34)29-31(23(30)35)14-16-5-9-19(10-6-16)38-25(26,27)28/h5-12H,4,13-15H2,1-3H3,(H,33,34)
InChIKeyBFYCGPJDIXQYPU-UHFFFAOYSA-N
XLogP4.00
TPSA121.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[1-[(4-methoxycarbonylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
CID 67547494
2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
CID 59015914
2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 59015978
2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10161534
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939
2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 59015901
2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10206489
2-[4-[3-[1-[(3,4-difluorophenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10160770
2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid
CID 46701272
2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
CID 46701071
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid (CID 67548821) is 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid is CCCn1c(COC(=O)c2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid?
The InChIKey is BFYCGPJDIXQYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O7/c1-4-13-30-20(15-36-21(32)17-7-11-18(12-8-17)37-24(2,3)22(33)34)29-31(23(30)35)14-16-5-9-19(10-6-16)38-25(26,27)28/h5-12H,4,13-15H2,1-3H3,(H,33,34).
What are the key properties of 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid has a molecular weight of 537.49 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[5-oxo-4-propyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methoxycarbonyl]phenoxy]propanoic acid is sourced from PubChem (CID 67548821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).