3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid

C26H23F3N2O3 — CID 11488190

IUPAC3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2nc(-c3ccc(CCc4ccccc4)c(C(F)(F)F)c3)oc2c1
InChIInChI=1S/C26H23F3N2O3/c27-26(28,29)21-15-20(10-9-19(21)8-6-17-4-2-1-3-5-17)25-31-22-11-7-18(14-23(22)34-25)16-30-13-12-24(32)33/h1-5,7,9-11,14-15,30H,6,8,12-13,16H2,(H,32,33)
InChIKeyPKBITSHZCDITFP-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.86
Rot. Bonds9

About 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid

3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid (PubChem CID 11488190) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
PubChem CID11488190
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2nc(-c3ccc(CCc4ccccc4)c(C(F)(F)F)c3)oc2c1
InChIInChI=1S/C26H23F3N2O3/c27-26(28,29)21-15-20(10-9-19(21)8-6-17-4-2-1-3-5-17)25-31-22-11-7-18(14-23(22)34-25)16-30-13-12-24(32)33/h1-5,7,9-11,14-15,30H,6,8,12-13,16H2,(H,32,33)
InChIKeyPKBITSHZCDITFP-UHFFFAOYSA-N
XLogP5.86
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]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

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
3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid
CID 59773062
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid
CID 59773052
2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
CID 70694325
3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11581243
N-[(2-phenyl-1,3-benzoxazol-6-yl)methyl]ethanamine
CID 82357516
3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid
CID 59773069
3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 11168141
3-[[4-[2-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]methylamino]propanoic acid
CID 87416150
4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
CID 115218629
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
N-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]methyl]ethanamine
CID 82357533

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid (CID 11488190) is 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2nc(-c3ccc(CCc4ccccc4)c(C(F)(F)F)c3)oc2c1.
What is the InChIKey of 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?
The InChIKey is PKBITSHZCDITFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c27-26(28,29)21-15-20(10-9-19(21)8-6-17-4-2-1-3-5-17)25-31-22-11-7-18(14-23(22)34-25)16-30-13-12-24(32)33/h1-5,7,9-11,14-15,30H,6,8,12-13,16H2,(H,32,33).
What are the key properties of 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?
3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid has a molecular weight of 468.48 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid is sourced from PubChem (CID 11488190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).