2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione

C22H25F3N2S — CID 149293097

IUPAC2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione
SMILESCc1cc(C)nc(CC(=S)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H25F3N2S/c1-15-11-16(2)26-20(12-15)14-21(28)27-9-7-18(8-10-27)13-17-3-5-19(6-4-17)22(23,24)25/h3-6,11-12,18H,7-10,13-14H2,1-2H3
InChIKeyXVFYYJZZZVVONL-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.54
Rot. Bonds4

About 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione

2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione (PubChem CID 149293097) has the molecular formula C22H25F3N2S and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione
PubChem CID149293097
Molecular FormulaC22H25F3N2S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione
SMILESCc1cc(C)nc(CC(=S)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H25F3N2S/c1-15-11-16(2)26-20(12-15)14-21(28)27-9-7-18(8-10-27)13-17-3-5-19(6-4-17)22(23,24)25/h3-6,11-12,18H,7-10,13-14H2,1-2H3
InChIKeyXVFYYJZZZVVONL-UHFFFAOYSA-N
XLogP5.54
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione with MolForge

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Related Compounds

2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione
CID 159352472
4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid
CID 159587987
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
CID 153159025
3-(1,1-difluoroethyl)-N-[1-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperidin-3-yl]benzamide;[3-(1,1-difluoroethyl)phenyl]-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]methanone;1-[3-(1,1-difluoroethyl)phenyl]-2-[1-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperidin-4-yl]ethanone;1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione;bis([1-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperidin-4-yl]-piperidin-1-ylmethanone);ethyl 4-[(4,6-dimethyl-2-pyridinyl)carbamothioyl]piperazine-1-carboxylate;methane
CID 163666004
1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 91797759
[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide
CID 162226990
(2,6-dichlorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 24720417
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 67275277
4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 83261999
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 71789407
2-methyl-1-[(3R)-3-[6-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 95834676

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione?
The IUPAC name of 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione (CID 149293097) is 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione.
What is the SMILES notation for 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione?
The canonical SMILES for 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione is Cc1cc(C)nc(CC(=S)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione?
The InChIKey is XVFYYJZZZVVONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2S/c1-15-11-16(2)26-20(12-15)14-21(28)27-9-7-18(8-10-27)13-17-3-5-19(6-4-17)22(23,24)25/h3-6,11-12,18H,7-10,13-14H2,1-2H3.
What are the key properties of 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione?
2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione has a molecular weight of 406.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione is sourced from PubChem (CID 149293097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).