[3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate

C18H20F3NO5S — CID 18360653

IUPAC[3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESO=C(CCCc1coc2ccc(OS(=O)(=O)C(F)(F)F)cc12)NC1CCCC1
InChIInChI=1S/C18H20F3NO5S/c19-18(20,21)28(24,25)27-14-8-9-16-15(10-14)12(11-26-16)4-3-7-17(23)22-13-5-1-2-6-13/h8-11,13H,1-7H2,(H,22,23)
InChIKeyUFZWIILOZOFLIU-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.04
Rot. Bonds7

About [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate

[3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate (PubChem CID 18360653) has the molecular formula C18H20F3NO5S and a molecular weight of 419.42 g/mol. Its IUPAC name is [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
PubChem CID18360653
Molecular FormulaC18H20F3NO5S
Molecular Weight419.42 g/mol
Exact Mass419.10
IUPAC Name[3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESO=C(CCCc1coc2ccc(OS(=O)(=O)C(F)(F)F)cc12)NC1CCCC1
InChIInChI=1S/C18H20F3NO5S/c19-18(20,21)28(24,25)27-14-8-9-16-15(10-14)12(11-26-16)4-3-7-17(23)22-13-5-1-2-6-13/h8-11,13H,1-7H2,(H,22,23)
InChIKeyUFZWIILOZOFLIU-UHFFFAOYSA-N
XLogP4.04
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate 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 [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate (CID 18360653) is [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate is O=C(CCCc1coc2ccc(OS(=O)(=O)C(F)(F)F)cc12)NC1CCCC1.
What is the InChIKey of [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The InChIKey is UFZWIILOZOFLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO5S/c19-18(20,21)28(24,25)27-14-8-9-16-15(10-14)12(11-26-16)4-3-7-17(23)22-13-5-1-2-6-13/h8-11,13H,1-7H2,(H,22,23).
What are the key properties of [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
[3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate has a molecular weight of 419.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(cyclopentylamino)-4-oxobutyl]-1-benzofuran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18360653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).