1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid

C26H20F3NO2S — CID 11442721

IUPAC1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc3sc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)cc23)C1
InChIInChI=1S/C26H20F3NO2S/c27-26(28,29)22-11-17(9-10-20(22)16-5-2-1-3-6-16)24-12-21-18(7-4-8-23(21)33-24)13-30-14-19(15-30)25(31)32/h1-12,19H,13-15H2,(H,31,32)
InChIKeyHHPDKSMFWMNZQR-UHFFFAOYSA-N
MW467.51 g/mol
LogP6.77
Rot. Bonds5

About 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid

1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11442721) has the molecular formula C26H20F3NO2S and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11442721
Molecular FormulaC26H20F3NO2S
Molecular Weight467.51 g/mol
Exact Mass467.12
IUPAC Name1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc3sc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)cc23)C1
InChIInChI=1S/C26H20F3NO2S/c27-26(28,29)22-11-17(9-10-20(22)16-5-2-1-3-6-16)24-12-21-18(7-4-8-23(21)33-24)13-30-14-19(15-30)25(31)32/h1-12,19H,13-15H2,(H,31,32)
InChIKeyHHPDKSMFWMNZQR-UHFFFAOYSA-N
XLogP6.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene
CID 141101540
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[[1-methyl-5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
CID 42613463
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742
1-[[2-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 63091103
1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 53385978
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 128993026
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 175440973
1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid
CID 122046725
1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 70963808

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid (CID 11442721) is 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cccc3sc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)cc23)C1.
What is the InChIKey of 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HHPDKSMFWMNZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO2S/c27-26(28,29)22-11-17(9-10-20(22)16-5-2-1-3-6-16)24-12-21-18(7-4-8-23(21)33-24)13-30-14-19(15-30)25(31)32/h1-12,19H,13-15H2,(H,31,32).
What are the key properties of 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid?
1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 467.51 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-4-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11442721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).