1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C23H19BrF3NO3S — CID 11466640

IUPAC1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Br)c2)C1
InChIInChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
InChIKeyBDXDATLHTUEDJA-UHFFFAOYSA-N
MW526.37 g/mol
LogP6.29
Rot. Bonds7

About 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11466640) has the molecular formula C23H19BrF3NO3S and a molecular weight of 526.37 g/mol. Its IUPAC name is 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11466640
Molecular FormulaC23H19BrF3NO3S
Molecular Weight526.37 g/mol
Exact Mass525.02
IUPAC Name1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Br)c2)C1
InChIInChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)
InChIKeyBDXDATLHTUEDJA-UHFFFAOYSA-N
XLogP6.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.37
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]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-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 11466640) is 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Br)c2)C1.
What is the InChIKey of 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BDXDATLHTUEDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30).
What are the key properties of 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 526.37 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11466640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).