2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C27H26F4O2 — CID 25271281

IUPAC2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(CCc2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F4O2/c1-17(2)13-25(26(32)33)22-15-19(4-3-18-5-11-24(28)12-6-18)14-21(16-22)20-7-9-23(10-8-20)27(29,30)31/h5-12,14-17,25H,3-4,13H2,1-2H3,(H,32,33)
InChIKeyGRUCCSJUKDBZIX-UHFFFAOYSA-N
MW458.50 g/mol
LogP7.51
Rot. Bonds8

About 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25271281) has the molecular formula C27H26F4O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25271281
Molecular FormulaC27H26F4O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(CCc2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F4O2/c1-17(2)13-25(26(32)33)22-15-19(4-3-18-5-11-24(28)12-6-18)14-21(16-22)20-7-9-23(10-8-20)27(29,30)31/h5-12,14-17,25H,3-4,13H2,1-2H3,(H,32,33)
InChIKeyGRUCCSJUKDBZIX-UHFFFAOYSA-N
XLogP7.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic 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

(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25266596
2-[3-[[(4-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 162543167
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004794
4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 89423613
2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004792
[2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
CID 163451143
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004816
3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004740

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25271281) is 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(CCc2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is GRUCCSJUKDBZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O2/c1-17(2)13-25(26(32)33)22-15-19(4-3-18-5-11-24(28)12-6-18)14-21(16-22)20-7-9-23(10-8-20)27(29,30)31/h5-12,14-17,25H,3-4,13H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 458.50 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25271281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).