(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one

C16H20F3NO2S — CID 97336760

IUPAC(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESC[C@@H](CO)S[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H20F3NO2S/c1-11(10-21)23-14-6-3-7-20(15(14)22)9-12-4-2-5-13(8-12)16(17,18)19/h2,4-5,8,11,14,21H,3,6-7,9-10H2,1H3/t11-,14-/m0/s1
InChIKeyXEQUFXSSFIVCJS-FZMZJTMJSA-N
MW347.40 g/mol
LogP3.31
Rot. Bonds5

About (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one

(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one (PubChem CID 97336760) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
PubChem CID97336760
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESC[C@@H](CO)S[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H20F3NO2S/c1-11(10-21)23-14-6-3-7-20(15(14)22)9-12-4-2-5-13(8-12)16(17,18)19/h2,4-5,8,11,14,21H,3,6-7,9-10H2,1H3/t11-,14-/m0/s1
InChIKeyXEQUFXSSFIVCJS-FZMZJTMJSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one with MolForge

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Related Compounds

2-methyl-N'-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxypropanimidamide
CID 102561770
2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide
CID 56643370
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid
CID 122009220
3-[4-(benzylamino)piperidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 146147993
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide
CID 56643391
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
CID 56643368
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The IUPAC name of (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one (CID 97336760) is (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one is C[C@@H](CO)S[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The InChIKey is XEQUFXSSFIVCJS-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-11(10-21)23-14-6-3-7-20(15(14)22)9-12-4-2-5-13(8-12)16(17,18)19/h2,4-5,8,11,14,21H,3,6-7,9-10H2,1H3/t11-,14-/m0/s1.
What are the key properties of (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one has a molecular weight of 347.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 97336760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).