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

C21H23F3N2O2S — CID 58210507

IUPAC(3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C21H23F3N2O2S/c1-20(2)10-5-11-26(14-20)19(27)18-9-3-6-15(25-18)13-29-17-8-4-7-16(12-17)28-21(22,23)24/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3
InChIKeyHQCMJTLFLULQSS-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.53
Rot. Bonds5

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

(3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 58210507) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is (3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID58210507
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name(3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1
InChIInChI=1S/C21H23F3N2O2S/c1-20(2)10-5-11-26(14-20)19(27)18-9-3-6-15(25-18)13-29-17-8-4-7-16(12-17)28-21(22,23)24/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3
InChIKeyHQCMJTLFLULQSS-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (CID 58210507) is (3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is CC1(C)CCCN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)C1.
What is the InChIKey of (3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is HQCMJTLFLULQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-20(2)10-5-11-26(14-20)19(27)18-9-3-6-15(25-18)13-29-17-8-4-7-16(12-17)28-21(22,23)24/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3.
What are the key properties of (3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
(3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 424.49 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58210507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).