3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid

C25H20F3NO2S — CID 11259583

IUPAC3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C25H20F3NO2S/c26-25(27,28)21-13-18(7-8-20(21)17-4-2-1-3-5-17)23-14-19-12-16(6-9-22(19)32-23)15-29-11-10-24(30)31/h1-9,12-14,29H,10-11,15H2,(H,30,31)
InChIKeySKYYWSWIUKISCX-UHFFFAOYSA-N
MW455.50 g/mol
LogP6.82
Rot. Bonds7

About 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid

3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid (PubChem CID 11259583) has the molecular formula C25H20F3NO2S and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid
PubChem CID11259583
Molecular FormulaC25H20F3NO2S
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC Name3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1
InChIInChI=1S/C25H20F3NO2S/c26-25(27,28)21-13-18(7-8-20(21)17-4-2-1-3-5-17)23-14-19-12-16(6-9-22(19)32-23)15-29-11-10-24(30)31/h1-9,12-14,29H,10-11,15H2,(H,30,31)
InChIKeySKYYWSWIUKISCX-UHFFFAOYSA-N
XLogP6.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid (CID 11259583) is 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1.
What is the InChIKey of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid?
The InChIKey is SKYYWSWIUKISCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO2S/c26-25(27,28)21-13-18(7-8-20(21)17-4-2-1-3-5-17)23-14-19-12-16(6-9-22(19)32-23)15-29-11-10-24(30)31/h1-9,12-14,29H,10-11,15H2,(H,30,31).
What are the key properties of 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid?
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid has a molecular weight of 455.50 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 11259583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).