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

C22H18F3NO3S — CID 118331359

IUPAC1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3cc(C(F)(F)F)ccc3OCc3ccsc3)c2)C1
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)17-4-5-20(29-12-14-6-7-30-13-14)19(9-17)15-2-1-3-18(8-15)26-10-16(11-26)21(27)28/h1-9,13,16H,10-12H2,(H,27,28)
InChIKeyHCZKWBKMNSFRTG-UHFFFAOYSA-N
MW433.45 g/mol
LogP5.53
Rot. Bonds6

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

1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118331359) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is 1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
PubChem CID118331359
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3cc(C(F)(F)F)ccc3OCc3ccsc3)c2)C1
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)17-4-5-20(29-12-14-6-7-30-13-14)19(9-17)15-2-1-3-18(8-15)26-10-16(11-26)21(27)28/h1-9,13,16H,10-12H2,(H,27,28)
InChIKeyHCZKWBKMNSFRTG-UHFFFAOYSA-N
XLogP5.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(2-thiophen-2-ylethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331365
1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331356
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid
CID 118325076
1-[3-[4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 126645238
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
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-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
CID 126645053
1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331453
1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid
CID 158759025

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid (CID 118331359) is 1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(-c3cc(C(F)(F)F)ccc3OCc3ccsc3)c2)C1.
What is the InChIKey of 1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is HCZKWBKMNSFRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c23-22(24,25)17-4-5-20(29-12-14-6-7-30-13-14)19(9-17)15-2-1-3-18(8-15)26-10-16(11-26)21(27)28/h1-9,13,16H,10-12H2,(H,27,28).
What are the key properties of 1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 433.45 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).