(3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

C21H23F3N2O2S — CID 58211201

IUPAC(3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1CC(C)CN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C21H23F3N2O2S/c1-14-9-15(2)12-26(11-14)20(27)19-8-3-5-16(25-19)13-29-18-7-4-6-17(10-18)28-21(22,23)24/h3-8,10,14-15H,9,11-13H2,1-2H3
InChIKeyUERYZVLRHHIWSQ-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.39
Rot. Bonds5

About (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

(3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 58211201) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID58211201
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name(3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1CC(C)CN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C21H23F3N2O2S/c1-14-9-15(2)12-26(11-14)20(27)19-8-3-5-16(25-19)13-29-18-7-4-6-17(10-18)28-21(22,23)24/h3-8,10,14-15H,9,11-13H2,1-2H3
InChIKeyUERYZVLRHHIWSQ-UHFFFAOYSA-N
XLogP5.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (CID 58211201) is (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is CC1CC(C)CN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1.
What is the InChIKey of (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is UERYZVLRHHIWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-14-9-15(2)12-26(11-14)20(27)19-8-3-5-16(25-19)13-29-18-7-4-6-17(10-18)28-21(22,23)24/h3-8,10,14-15H,9,11-13H2,1-2H3.
What are the key properties of (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
(3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 424.49 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).