2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid

C28H25F4N3O4 — CID 59016015

IUPAC2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(CCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2CCc2ccccc2F)ccc1OCC(=O)O
InChIInChI=1S/C28H25F4N3O4/c1-18-16-19(6-12-24(18)39-17-26(36)37)7-13-25-33-35(22-10-8-21(9-11-22)28(30,31)32)27(38)34(25)15-14-20-4-2-3-5-23(20)29/h2-6,8-12,16H,7,13-15,17H2,1H3,(H,36,37)
InChIKeyQQNHBUSMEQSBMX-UHFFFAOYSA-N
MW543.52 g/mol
LogP4.99
Rot. Bonds10

About 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid

2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid (PubChem CID 59016015) has the molecular formula C28H25F4N3O4 and a molecular weight of 543.52 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid
PubChem CID59016015
Molecular FormulaC28H25F4N3O4
Molecular Weight543.52 g/mol
Exact Mass543.18
IUPAC Name2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(CCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2CCc2ccccc2F)ccc1OCC(=O)O
InChIInChI=1S/C28H25F4N3O4/c1-18-16-19(6-12-24(18)39-17-26(36)37)7-13-25-33-35(22-10-8-21(9-11-22)28(30,31)32)27(38)34(25)15-14-20-4-2-3-5-23(20)29/h2-6,8-12,16H,7,13-15,17H2,1H3,(H,36,37)
InChIKeyQQNHBUSMEQSBMX-UHFFFAOYSA-N
XLogP4.99
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate
CID 142140258
ethyl 2-[2-methyl-4-[[4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetate
CID 44815007
2-[2-ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 91663316
2-[2-ethoxy-5-[4-[3-[4-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid
CID 121459741
2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid
CID 171612793
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 58733811
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[4-[2-[5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]ethyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid
CID 159579964
2-[4-[3-[4-[4-[3-[4-(carboxymethoxy)-3-methylphenoxy]propyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propoxy]-2-methylphenoxy]acetic acid
CID 87538558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid (CID 59016015) is 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid is Cc1cc(CCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2CCc2ccccc2F)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid?
The InChIKey is QQNHBUSMEQSBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O4/c1-18-16-19(6-12-24(18)39-17-26(36)37)7-13-25-33-35(22-10-8-21(9-11-22)28(30,31)32)27(38)34(25)15-14-20-4-2-3-5-23(20)29/h2-6,8-12,16H,7,13-15,17H2,1H3,(H,36,37).
What are the key properties of 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid has a molecular weight of 543.52 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 59016015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).