2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide

C13H21F3N2O2S — CID 71983925

IUPAC2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
SMILESCSCC(C)C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c1-9(8-21-2)11(19)17-7-10-3-5-18(6-4-10)12(20)13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeySHIGJKJXFWSVBD-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.90
Rot. Bonds5

About 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide

2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide (PubChem CID 71983925) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
PubChem CID71983925
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC Name2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
SMILESCSCC(C)C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O2S/c1-9(8-21-2)11(19)17-7-10-3-5-18(6-4-10)12(20)13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeySHIGJKJXFWSVBD-UHFFFAOYSA-N
XLogP1.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 119336692
3-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]butanamide
CID 120501736
2-amino-3-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pentanamide
CID 119806640
2-amino-3-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pentanamide;hydrochloride
CID 119806639
N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
CID 108932797
(2E,4E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]hexa-2,4-dienamide
CID 75408168
2-(4-methylphenyl)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]acetamide
CID 71866670
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
(2S)-1-ethyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]piperidine-2-carboxamide
CID 96569146
3-amino-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119806615
2-(1-hydroxycyclopentyl)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]acetamide
CID 111540531

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide?
The IUPAC name of 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide (CID 71983925) is 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide?
The canonical SMILES for 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide is CSCC(C)C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide?
The InChIKey is SHIGJKJXFWSVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c1-9(8-21-2)11(19)17-7-10-3-5-18(6-4-10)12(20)13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,19).
What are the key properties of 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide?
2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide has a molecular weight of 326.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide is sourced from PubChem (CID 71983925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).