1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid

C22H22F3NO4 — CID 126645238

IUPAC1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3ccc(OCC4CCOC4)c(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)19-9-16(4-5-20(19)30-13-14-6-7-29-12-14)15-2-1-3-18(8-15)26-10-17(11-26)21(27)28/h1-5,8-9,14,17H,6-7,10-13H2,(H,27,28)
InChIKeyPYJDIPPTXGNVFR-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.31
Rot. Bonds6

About 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid

1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid (PubChem CID 126645238) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
PubChem CID126645238
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3ccc(OCC4CCOC4)c(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)19-9-16(4-5-20(19)30-13-14-6-7-29-12-14)15-2-1-3-18(8-15)26-10-17(11-26)21(27)28/h1-5,8-9,14,17H,6-7,10-13H2,(H,27,28)
InChIKeyPYJDIPPTXGNVFR-UHFFFAOYSA-N
XLogP4.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic 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 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid (CID 126645238) is 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(-c3ccc(OCC4CCOC4)c(C(F)(F)F)c3)c2)C1.
What is the InChIKey of 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is PYJDIPPTXGNVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c23-22(24,25)19-9-16(4-5-20(19)30-13-14-6-7-29-12-14)15-2-1-3-18(8-15)26-10-17(11-26)21(27)28/h1-5,8-9,14,17H,6-7,10-13H2,(H,27,28).
What are the key properties of 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 421.42 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 126645238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).