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

C26H25F3N2O3 — CID 87416150

IUPAC3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(CC=NOCc2ccc(-c3ccccc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)24-16-22(21-4-2-1-3-5-21)10-11-23(24)18-34-31-15-12-19-6-8-20(9-7-19)17-30-14-13-25(32)33/h1-11,15-16,30H,12-14,17-18H2,(H,32,33)
InChIKeyYRNOVPDGZLMVPI-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.68
Rot. Bonds11

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

3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid (PubChem CID 87416150) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
PubChem CID87416150
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(CC=NOCc2ccc(-c3ccccc3)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)24-16-22(21-4-2-1-3-5-21)10-11-23(24)18-34-31-15-12-19-6-8-20(9-7-19)17-30-14-13-25(32)33/h1-11,15-16,30H,12-14,17-18H2,(H,32,33)
InChIKeyYRNOVPDGZLMVPI-UHFFFAOYSA-N
XLogP5.68
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]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

Related Compounds

3-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
CID 87416097
2-hydroxy-3-[[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
CID 87416198
[4-[2-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methanol
CID 87710316
3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 11488190
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid
CID 59773052
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid
CID 59773069
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
ethane;1-ethyl-4-phenyl-2-(trifluoromethyl)benzene
CID 177219455
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
3-[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzamide
CID 59316493
bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 174493710

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid (CID 87416150) is 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid is O=C(O)CCNCc1ccc(CC=NOCc2ccc(-c3ccccc3)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
The InChIKey is YRNOVPDGZLMVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c27-26(28,29)24-16-22(21-4-2-1-3-5-21)10-11-23(24)18-34-31-15-12-19-6-8-20(9-7-19)17-30-14-13-25(32)33/h1-11,15-16,30H,12-14,17-18H2,(H,32,33).
What are the key properties of 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid?
3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid has a molecular weight of 470.49 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 87416150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).