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

C21H23F3N2O2S — CID 58211291

IUPAC(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CSc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N2O2S/c1-2-16-8-3-4-12-26(16)20(27)19-11-5-7-15(25-19)14-29-18-10-6-9-17(13-18)28-21(22,23)24/h5-7,9-11,13,16H,2-4,8,12,14H2,1H3
InChIKeyMOSJHVZGYLYLNX-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.68
Rot. Bonds6

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

(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 58211291) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID58211291
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CSc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N2O2S/c1-2-16-8-3-4-12-26(16)20(27)19-11-5-7-15(25-19)14-29-18-10-6-9-17(13-18)28-21(22,23)24/h5-7,9-11,13,16H,2-4,8,12,14H2,1H3
InChIKeyMOSJHVZGYLYLNX-UHFFFAOYSA-N
XLogP5.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (CID 58211291) is (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is CCC1CCCCN1C(=O)c1cccc(CSc2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is MOSJHVZGYLYLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-2-16-8-3-4-12-26(16)20(27)19-11-5-7-15(25-19)14-29-18-10-6-9-17(13-18)28-21(22,23)24/h5-7,9-11,13,16H,2-4,8,12,14H2,1H3.
What are the key properties of (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 424.49 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).