2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C26H26F3NO2 — CID 149456471

IUPAC2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1c(CCc2cc(CNC(C)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C26H26F3NO2/c1-17-20(9-6-10-23(17)21-7-4-3-5-8-21)12-13-22-15-19(16-30-18(2)25(31)32)11-14-24(22)26(27,28)29/h3-11,14-15,18,30H,12-13,16H2,1-2H3,(H,31,32)
InChIKeyYYQRJTFRMKTSDF-UHFFFAOYSA-N
MW441.49 g/mol
LogP6.03
Rot. Bonds8

About 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 149456471) has the molecular formula C26H26F3NO2 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID149456471
Molecular FormulaC26H26F3NO2
Molecular Weight441.49 g/mol
Exact Mass441.19
IUPAC Name2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1c(CCc2cc(CNC(C)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C26H26F3NO2/c1-17-20(9-6-10-23(17)21-7-4-3-5-8-21)12-13-22-15-19(16-30-18(2)25(31)32)11-14-24(22)26(27,28)29/h3-11,14-15,18,30H,12-13,16H2,1-2H3,(H,31,32)
InChIKeyYYQRJTFRMKTSDF-UHFFFAOYSA-N
XLogP6.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 149456471) is 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is Cc1c(CCc2cc(CNC(C)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is YYQRJTFRMKTSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO2/c1-17-20(9-6-10-23(17)21-7-4-3-5-8-21)12-13-22-15-19(16-30-18(2)25(31)32)11-14-24(22)26(27,28)29/h3-11,14-15,18,30H,12-13,16H2,1-2H3,(H,31,32).
What are the key properties of 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 441.49 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 149456471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).