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

C21H23F3N2O2S — CID 11988513

IUPAC(2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1CCCC(C)N1C(=O)c1cccc(CSc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N2O2S/c1-14-6-3-7-15(2)26(14)20(27)19-11-4-8-16(25-19)13-29-18-10-5-9-17(12-18)28-21(22,23)24/h4-5,8-12,14-15H,3,6-7,13H2,1-2H3
InChIKeyNUOLYKUAOZVMPW-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.68
Rot. Bonds5

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

(2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 11988513) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is (2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID11988513
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name(2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1CCCC(C)N1C(=O)c1cccc(CSc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N2O2S/c1-14-6-3-7-15(2)26(14)20(27)19-11-4-8-16(25-19)13-29-18-10-5-9-17(12-18)28-21(22,23)24/h4-5,8-12,14-15H,3,6-7,13H2,1-2H3
InChIKeyNUOLYKUAOZVMPW-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (CID 11988513) is (2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is CC1CCCC(C)N1C(=O)c1cccc(CSc2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of (2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is NUOLYKUAOZVMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-14-6-3-7-15(2)26(14)20(27)19-11-4-8-16(25-19)13-29-18-10-5-9-17(12-18)28-21(22,23)24/h4-5,8-12,14-15H,3,6-7,13H2,1-2H3.
What are the key properties of (2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
(2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 424.49 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 11988513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).