(3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

C23H25F3N2O2S — CID 162560412

IUPAC(3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESC=CC1(CC)CCCN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C23H25F3N2O2S/c1-3-22(4-2)12-7-13-28(16-22)21(29)20-11-5-8-17(27-20)15-31-19-10-6-9-18(14-19)30-23(24,25)26/h3,5-6,8-11,14H,1,4,7,12-13,15-16H2,2H3
InChIKeyJJOFRKMNFVQAMO-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.09
Rot. Bonds7

About (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

(3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 162560412) has the molecular formula C23H25F3N2O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID162560412
Molecular FormulaC23H25F3N2O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name(3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESC=CC1(CC)CCCN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C23H25F3N2O2S/c1-3-22(4-2)12-7-13-28(16-22)21(29)20-11-5-8-17(27-20)15-31-19-10-6-9-18(14-19)30-23(24,25)26/h3,5-6,8-11,14H,1,4,7,12-13,15-16H2,2H3
InChIKeyJJOFRKMNFVQAMO-UHFFFAOYSA-N
XLogP6.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone 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-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (CID 162560412) is (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is C=CC1(CC)CCCN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1.
What is the InChIKey of (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is JJOFRKMNFVQAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2S/c1-3-22(4-2)12-7-13-28(16-22)21(29)20-11-5-8-17(27-20)15-31-19-10-6-9-18(14-19)30-23(24,25)26/h3,5-6,8-11,14H,1,4,7,12-13,15-16H2,2H3.
What are the key properties of (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
(3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 450.53 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-3-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 162560412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).