1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid

C26H21F3N2O3 — CID 70694328

IUPAC1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)21-13-18(7-8-20(21)17-4-2-1-3-5-17)24-30-22-12-16(6-9-23(22)34-24)10-11-31-14-19(15-31)25(32)33/h1-9,12-13,19H,10-11,14-15H2,(H,32,33)
InChIKeyUOUDCIVZTBZFPO-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.74
Rot. Bonds6

About 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid

1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid (PubChem CID 70694328) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid
PubChem CID70694328
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)21-13-18(7-8-20(21)17-4-2-1-3-5-17)24-30-22-12-16(6-9-23(22)34-24)10-11-31-14-19(15-31)25(32)33/h1-9,12-13,19H,10-11,14-15H2,(H,32,33)
InChIKeyUOUDCIVZTBZFPO-UHFFFAOYSA-N
XLogP5.74
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid (CID 70694328) is 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid is O=C(O)C1CN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1.
What is the InChIKey of 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid?
The InChIKey is UOUDCIVZTBZFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-26(28,29)21-13-18(7-8-20(21)17-4-2-1-3-5-17)24-30-22-12-16(6-9-23(22)34-24)10-11-31-14-19(15-31)25(32)33/h1-9,12-13,19H,10-11,14-15H2,(H,32,33).
What are the key properties of 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid?
1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid has a molecular weight of 466.46 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70694328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).