3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid

C24H17Cl2F3N2O3 — CID 11168141

IUPAC3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1c(Cl)cc2nc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)oc2c1Cl
InChIInChI=1S/C24H17Cl2F3N2O3/c25-18-11-19-22(21(26)16(18)12-30-9-8-20(32)33)34-23(31-19)14-6-7-15(13-4-2-1-3-5-13)17(10-14)24(27,28)29/h1-7,10-11,30H,8-9,12H2,(H,32,33)
InChIKeyKDMFTTWCXIJYCN-UHFFFAOYSA-N
MW509.31 g/mol
LogP7.05
Rot. Bonds7

About 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid

3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid (PubChem CID 11168141) has the molecular formula C24H17Cl2F3N2O3 and a molecular weight of 509.31 g/mol. Its IUPAC name is 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
PubChem CID11168141
Molecular FormulaC24H17Cl2F3N2O3
Molecular Weight509.31 g/mol
Exact Mass508.06
IUPAC Name3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1c(Cl)cc2nc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)oc2c1Cl
InChIInChI=1S/C24H17Cl2F3N2O3/c25-18-11-19-22(21(26)16(18)12-30-9-8-20(32)33)34-23(31-19)14-6-7-15(13-4-2-1-3-5-13)17(10-14)24(27,28)29/h1-7,10-11,30H,8-9,12H2,(H,32,33)
InChIKeyKDMFTTWCXIJYCN-UHFFFAOYSA-N
XLogP7.05
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.31
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[5,7-dichloro-2-[4-phenyl-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

Frequently Asked Questions

What is the IUPAC name of 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid (CID 11168141) is 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid is O=C(O)CCNCc1c(Cl)cc2nc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)oc2c1Cl.
What is the InChIKey of 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?
The InChIKey is KDMFTTWCXIJYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O3/c25-18-11-19-22(21(26)16(18)12-30-9-8-20(32)33)34-23(31-19)14-6-7-15(13-4-2-1-3-5-13)17(10-14)24(27,28)29/h1-7,10-11,30H,8-9,12H2,(H,32,33).
What are the key properties of 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid?
3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid has a molecular weight of 509.31 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid is sourced from PubChem (CID 11168141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).