3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one

C12H13F3N2OS — CID 24633771

IUPAC3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H13F3N2OS/c13-12(14,15)8-4-5-10(17-7-8)19-9-3-1-2-6-16-11(9)18/h4-5,7,9H,1-3,6H2,(H,16,18)
InChIKeyDUWIYKZMWXYXEU-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.86
Rot. Bonds2

About 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one

3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one (PubChem CID 24633771) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one
PubChem CID24633771
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H13F3N2OS/c13-12(14,15)8-4-5-10(17-7-8)19-9-3-1-2-6-16-11(9)18/h4-5,7,9H,1-3,6H2,(H,16,18)
InChIKeyDUWIYKZMWXYXEU-UHFFFAOYSA-N
XLogP2.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one 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-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one?
The IUPAC name of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one (CID 24633771) is 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one?
The canonical SMILES for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one?
The InChIKey is DUWIYKZMWXYXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c13-12(14,15)8-4-5-10(17-7-8)19-9-3-1-2-6-16-11(9)18/h4-5,7,9H,1-3,6H2,(H,16,18).
What are the key properties of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one?
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one has a molecular weight of 290.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]azepan-2-one is sourced from PubChem (CID 24633771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).