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

C27H23F3N2O3 — CID 70690096

IUPAC1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)22-14-19(9-10-21(22)18-6-2-1-3-7-18)25-31-23-13-17(8-11-24(23)35-25)5-4-12-32-15-20(16-32)26(33)34/h1-3,6-11,13-14,20H,4-5,12,15-16H2,(H,33,34)
InChIKeyHCARWJSMYJDNRX-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.13
Rot. Bonds7

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

1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid (PubChem CID 70690096) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid
PubChem CID70690096
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)22-14-19(9-10-21(22)18-6-2-1-3-7-18)25-31-23-13-17(8-11-24(23)35-25)5-4-12-32-15-20(16-32)26(33)34/h1-3,6-11,13-14,20H,4-5,12,15-16H2,(H,33,34)
InChIKeyHCARWJSMYJDNRX-UHFFFAOYSA-N
XLogP6.13
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid (CID 70690096) is 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid is O=C(O)C1CN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1.
What is the InChIKey of 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid?
The InChIKey is HCARWJSMYJDNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c28-27(29,30)22-14-19(9-10-21(22)18-6-2-1-3-7-18)25-31-23-13-17(8-11-24(23)35-25)5-4-12-32-15-20(16-32)26(33)34/h1-3,6-11,13-14,20H,4-5,12,15-16H2,(H,33,34).
What are the key properties of 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid?
1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid has a molecular weight of 480.49 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70690096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).