3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid

C25H21F3N2O3 — CID 70681687

IUPAC3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)20-15-18(7-8-19(20)17-4-2-1-3-5-17)24-30-21-14-16(6-9-22(21)33-24)10-12-29-13-11-23(31)32/h1-9,14-15,29H,10-13H2,(H,31,32)
InChIKeyPAWCQPGPSSLSAG-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.79
Rot. Bonds8

About 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid

3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid (PubChem CID 70681687) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid
PubChem CID70681687
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)20-15-18(7-8-19(20)17-4-2-1-3-5-17)24-30-21-14-16(6-9-22(21)33-24)10-12-29-13-11-23(31)32/h1-9,14-15,29H,10-13H2,(H,31,32)
InChIKeyPAWCQPGPSSLSAG-UHFFFAOYSA-N
XLogP5.79
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid (CID 70681687) is 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid is O=C(O)CCNCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid?
The InChIKey is PAWCQPGPSSLSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c26-25(27,28)20-15-18(7-8-19(20)17-4-2-1-3-5-17)24-30-21-14-16(6-9-22(21)33-24)10-12-29-13-11-23(31)32/h1-9,14-15,29H,10-13H2,(H,31,32).
What are the key properties of 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid?
3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid has a molecular weight of 454.45 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethylamino]propanoic acid is sourced from PubChem (CID 70681687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).