1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid

C21H18F3NO2S — CID 11304286

IUPAC1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc3sc(-c4cccc(C(F)(F)F)c4)cc3c2)C1
InChIInChI=1S/C21H18F3NO2S/c22-21(23,24)17-3-1-2-14(9-17)19-10-16-8-13(4-5-18(16)28-19)11-25-7-6-15(12-25)20(26)27/h1-5,8-10,15H,6-7,11-12H2,(H,26,27)
InChIKeyAPYFNNMMXSCGQG-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.49
Rot. Bonds4

About 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 11304286) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID11304286
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc3sc(-c4cccc(C(F)(F)F)c4)cc3c2)C1
InChIInChI=1S/C21H18F3NO2S/c22-21(23,24)17-3-1-2-14(9-17)19-10-16-8-13(4-5-18(16)28-19)11-25-7-6-15(12-25)20(26)27/h1-5,8-10,15H,6-7,11-12H2,(H,26,27)
InChIKeyAPYFNNMMXSCGQG-UHFFFAOYSA-N
XLogP5.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-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-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 11304286) is 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc3sc(-c4cccc(C(F)(F)F)c4)cc3c2)C1.
What is the InChIKey of 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is APYFNNMMXSCGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c22-21(23,24)17-3-1-2-14(9-17)19-10-16-8-13(4-5-18(16)28-19)11-25-7-6-15(12-25)20(26)27/h1-5,8-10,15H,6-7,11-12H2,(H,26,27).
What are the key properties of 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 405.44 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11304286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).