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

C20H21F3N2O2S — CID 58211692

IUPAC(4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H21F3N2O2S/c1-14-8-10-25(11-9-14)19(26)18-7-2-4-15(24-18)13-28-17-6-3-5-16(12-17)27-20(21,22)23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyDTYQEDQASSBHMD-UHFFFAOYSA-N
MW410.46 g/mol
LogP5.14
Rot. Bonds5

About (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

(4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 58211692) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID58211692
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name(4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H21F3N2O2S/c1-14-8-10-25(11-9-14)19(26)18-7-2-4-15(24-18)13-28-17-6-3-5-16(12-17)27-20(21,22)23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyDTYQEDQASSBHMD-UHFFFAOYSA-N
XLogP5.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (CID 58211692) is (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is CC1CCN(C(=O)c2cccc(CSc3cccc(OC(F)(F)F)c3)n2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is DTYQEDQASSBHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c1-14-8-10-25(11-9-14)19(26)18-7-2-4-15(24-18)13-28-17-6-3-5-16(12-17)27-20(21,22)23/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
(4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 410.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).