3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid

C23H22F3NO2S — CID 143062694

IUPAC3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(CCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C23H22F3NO2S/c24-23(25,26)22-20(18-4-2-1-3-5-18)14-19(30-22)11-10-16-6-8-17(9-7-16)15-27-13-12-21(28)29/h1-9,14,27H,10-13,15H2,(H,28,29)
InChIKeyHBGYHPZYWUKZQC-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.78
Rot. Bonds9

About 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid

3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid (PubChem CID 143062694) has the molecular formula C23H22F3NO2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid
PubChem CID143062694
Molecular FormulaC23H22F3NO2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(CCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C23H22F3NO2S/c24-23(25,26)22-20(18-4-2-1-3-5-18)14-19(30-22)11-10-16-6-8-17(9-7-16)15-27-13-12-21(28)29/h1-9,14,27H,10-13,15H2,(H,28,29)
InChIKeyHBGYHPZYWUKZQC-UHFFFAOYSA-N
XLogP5.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid (CID 143062694) is 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid is O=C(O)CCNCc1ccc(CCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid?
The InChIKey is HBGYHPZYWUKZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2S/c24-23(25,26)22-20(18-4-2-1-3-5-18)14-19(30-22)11-10-16-6-8-17(9-7-16)15-27-13-12-21(28)29/h1-9,14,27H,10-13,15H2,(H,28,29).
What are the key properties of 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid?
3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid has a molecular weight of 433.50 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 143062694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).