2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid

C26H28F4N2O4 — CID 118320342

IUPAC2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCCC2=NN(Cc3ccc(C(F)(F)F)c(F)c3)C(=O)C2(C)C)cc1)C(=O)O
InChIInChI=1S/C26H28F4N2O4/c1-24(2)21(7-5-6-16-8-11-18(12-9-16)36-25(3,4)23(34)35)31-32(22(24)33)15-17-10-13-19(20(27)14-17)26(28,29)30/h8-14H,5-7,15H2,1-4H3,(H,34,35)
InChIKeyZTYFCNSCIAMWFS-UHFFFAOYSA-N
MW508.51 g/mol
LogP5.83
Rot. Bonds9

About 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 118320342) has the molecular formula C26H28F4N2O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID118320342
Molecular FormulaC26H28F4N2O4
Molecular Weight508.51 g/mol
Exact Mass508.20
IUPAC Name2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCCC2=NN(Cc3ccc(C(F)(F)F)c(F)c3)C(=O)C2(C)C)cc1)C(=O)O
InChIInChI=1S/C26H28F4N2O4/c1-24(2)21(7-5-6-16-8-11-18(12-9-16)36-25(3,4)23(34)35)31-32(22(24)33)15-17-10-13-19(20(27)14-17)26(28,29)30/h8-14H,5-7,15H2,1-4H3,(H,34,35)
InChIKeyZTYFCNSCIAMWFS-UHFFFAOYSA-N
XLogP5.83
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid
CID 59015898
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-[4-[2-(3,5-dimethylanilino)ethyl]phenoxy]-2-methylpropanoic acid
CID 67811284
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-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
CID 58845444
2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845450
2-[4-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methoxycarbonyl]phenoxy]-2-methylpropanoic acid
CID 46701134
2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845436
2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10114690
2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-4-methyl-2-oxo-3-propylimidazolidin-4-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10288841

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 118320342) is 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCCC2=NN(Cc3ccc(C(F)(F)F)c(F)c3)C(=O)C2(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZTYFCNSCIAMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N2O4/c1-24(2)21(7-5-6-16-8-11-18(12-9-16)36-25(3,4)23(34)35)31-32(22(24)33)15-17-10-13-19(20(27)14-17)26(28,29)30/h8-14H,5-7,15H2,1-4H3,(H,34,35).
What are the key properties of 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 508.51 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,4-dimethyl-5-oxopyrazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 118320342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).