2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid

C22H21F3N2O5 — CID 170067357

IUPAC2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid
SMILESCC(C)(OC1=CCC=C(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)C=C1)C(=O)O
InChIInChI=1S/C22H21F3N2O5/c1-21(2,19(29)30)32-17-5-3-4-14(6-11-17)12-27-18(28)13-26(20(27)31)16-9-7-15(8-10-16)22(23,24)25/h4-11H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyLXQRGEZBQLBXRU-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.12
Rot. Bonds6

About 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid

2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid (PubChem CID 170067357) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid
PubChem CID170067357
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Name2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid
SMILESCC(C)(OC1=CCC=C(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)C=C1)C(=O)O
InChIInChI=1S/C22H21F3N2O5/c1-21(2,19(29)30)32-17-5-3-4-14(6-11-17)12-27-18(28)13-26(20(27)31)16-9-7-15(8-10-16)22(23,24)25/h4-11H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyLXQRGEZBQLBXRU-UHFFFAOYSA-N
XLogP4.12
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid with MolForge

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Related Compounds

3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 174303131
2-[4-[[3-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 170066843
ethyl 2-[2,6-dimethyl-4-[[3-[3-methyl-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate
CID 170067260
ethyl 2-[4-[[2,5-dioxo-3-(4-phenylphenyl)imidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 170066443
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-[2-chloro-4-[[2,5-dioxo-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazolidin-1-yl]methyl]-6-fluorophenoxy]-2-methylpropanoic acid
CID 174301704
1-(1H-pyrazol-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-3H-quinoxalin-2-one
CID 172543219
3-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 174302476
ethane;2-methyl-2-[4-[2-[6-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazin-5-yl]ethyl]phenoxy]propanoic acid
CID 142923054
2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanal
CID 170067262
2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid
CID 22399105
1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159941

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid (CID 170067357) is 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid is CC(C)(OC1=CCC=C(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)C=C1)C(=O)O.
What is the InChIKey of 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid?
The InChIKey is LXQRGEZBQLBXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-21(2,19(29)30)32-17-5-3-4-14(6-11-17)12-27-18(28)13-26(20(27)31)16-9-7-15(8-10-16)22(23,24)25/h4-11H,3,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid?
2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid has a molecular weight of 450.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]cyclohepta-1,4,6-trien-1-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 170067357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).