1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid

C23H20F3NO3S — CID 118331365

IUPAC1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3cc(C(F)(F)F)ccc3OCCc3cccs3)c2)C1
InChIInChI=1S/C23H20F3NO3S/c24-23(25,26)17-6-7-21(30-9-8-19-5-2-10-31-19)20(12-17)15-3-1-4-18(11-15)27-13-16(14-27)22(28)29/h1-7,10-12,16H,8-9,13-14H2,(H,28,29)
InChIKeyCHMXHECXRXLUJZ-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.58
Rot. Bonds7

About 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid

1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118331365) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
PubChem CID118331365
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3cc(C(F)(F)F)ccc3OCCc3cccs3)c2)C1
InChIInChI=1S/C23H20F3NO3S/c24-23(25,26)17-6-7-21(30-9-8-19-5-2-10-31-19)20(12-17)15-3-1-4-18(11-15)27-13-16(14-27)22(28)29/h1-7,10-12,16H,8-9,13-14H2,(H,28,29)
InChIKeyCHMXHECXRXLUJZ-UHFFFAOYSA-N
XLogP5.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331359
1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331356
1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 126645127
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)-1H-indol-2-yl]phenyl]azetidine-3-carboxylic acid
CID 151295877
1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 126645238
1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid
CID 118325076
1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
CID 126645053
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776421
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331390
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036
1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331453

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid (CID 118331365) is 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(-c3cc(C(F)(F)F)ccc3OCCc3cccs3)c2)C1.
What is the InChIKey of 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is CHMXHECXRXLUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c24-23(25,26)17-6-7-21(30-9-8-19-5-2-10-31-19)20(12-17)15-3-1-4-18(11-15)27-13-16(14-27)22(28)29/h1-7,10-12,16H,8-9,13-14H2,(H,28,29).
What are the key properties of 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 447.48 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).