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

C28H25F3N2O3 — CID 70694327

IUPAC3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C28H25F3N2O3/c29-28(30,31)23-16-21(6-8-22(23)19-4-2-1-3-5-19)27-32-24-17-20(7-9-25(24)36-27)18-10-13-33(14-11-18)15-12-26(34)35/h1-9,16-18H,10-15H2,(H,34,35)
InChIKeyCFXYMBDVVDLAAV-UHFFFAOYSA-N
MW494.51 g/mol
LogP6.83
Rot. Bonds6

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

3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid (PubChem CID 70694327) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid
PubChem CID70694327
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Name3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C28H25F3N2O3/c29-28(30,31)23-16-21(6-8-22(23)19-4-2-1-3-5-19)27-32-24-17-20(7-9-25(24)36-27)18-10-13-33(14-11-18)15-12-26(34)35/h1-9,16-18H,10-15H2,(H,34,35)
InChIKeyCFXYMBDVVDLAAV-UHFFFAOYSA-N
XLogP6.83
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]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-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid (CID 70694327) is 3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1.
What is the InChIKey of 3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid?
The InChIKey is CFXYMBDVVDLAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c29-28(30,31)23-16-21(6-8-22(23)19-4-2-1-3-5-19)27-32-24-17-20(7-9-25(24)36-27)18-10-13-33(14-11-18)15-12-26(34)35/h1-9,16-18H,10-15H2,(H,34,35).
What are the key properties of 3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid?
3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid has a molecular weight of 494.51 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 70694327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).