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

C27H22F3N3O3 — CID 11677618

IUPAC3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CC(c2ccc(-c3nnc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)o3)cc2)C1
InChIInChI=1S/C27H22F3N3O3/c28-27(29,30)23-14-20(10-11-22(23)18-4-2-1-3-5-18)26-32-31-25(36-26)19-8-6-17(7-9-19)21-15-33(16-21)13-12-24(34)35/h1-11,14,21H,12-13,15-16H2,(H,34,35)
InChIKeyRGMSWSGYGRTIAG-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.96
Rot. Bonds7

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

3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid (PubChem CID 11677618) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid
PubChem CID11677618
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CC(c2ccc(-c3nnc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)o3)cc2)C1
InChIInChI=1S/C27H22F3N3O3/c28-27(29,30)23-14-20(10-11-22(23)18-4-2-1-3-5-18)26-32-31-25(36-26)19-8-6-17(7-9-19)21-15-33(16-21)13-12-24(34)35/h1-11,14,21H,12-13,15-16H2,(H,34,35)
InChIKeyRGMSWSGYGRTIAG-UHFFFAOYSA-N
XLogP5.96
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid (CID 11677618) is 3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid is O=C(O)CCN1CC(c2ccc(-c3nnc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)o3)cc2)C1.
What is the InChIKey of 3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid?
The InChIKey is RGMSWSGYGRTIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c28-27(29,30)23-14-20(10-11-22(23)18-4-2-1-3-5-18)26-32-31-25(36-26)19-8-6-17(7-9-19)21-15-33(16-21)13-12-24(34)35/h1-11,14,21H,12-13,15-16H2,(H,34,35).
What are the key properties of 3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid?
3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid has a molecular weight of 493.49 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 11677618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).