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

C13H21F3N2O2S — CID 95933850

IUPAC(2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
SMILESCSC[C@@H](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)/t9-/m1/s1
InChIKeySHIGJKJXFWSVBD-SECBINFHSA-N
MW326.38 g/mol
LogP1.90
Rot. Bonds5

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

(2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide (PubChem CID 95933850) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is (2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
PubChem CID95933850
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC Name(2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide
SMILESCSC[C@@H](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)/t9-/m1/s1
InChIKeySHIGJKJXFWSVBD-SECBINFHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide?
The IUPAC name of (2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide (CID 95933850) is (2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide is CSC[C@@H](C)C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide?
The InChIKey is SHIGJKJXFWSVBD-SECBINFHSA-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)/t9-/m1/s1.
What are the key properties of (2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide?
(2S)-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 (2S)-2-methyl-3-methylsulfanyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]propanamide is sourced from PubChem (CID 95933850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).