[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate

C17H20F3NO4S — CID 97064697

IUPAC[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate
SMILESC[S@@](=O)Cc1cccc(C(=O)OCC(=O)N2CCC[C@@H](C(F)(F)F)C2)c1
InChIInChI=1S/C17H20F3NO4S/c1-26(24)11-12-4-2-5-13(8-12)16(23)25-10-15(22)21-7-3-6-14(9-21)17(18,19)20/h2,4-5,8,14H,3,6-7,9-11H2,1H3/t14-,26-/m1/s1
InChIKeyLMIXMHWOLNOWHL-IYJVBRSBSA-N
MW391.41 g/mol
LogP2.52
Rot. Bonds5

About [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate

[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate (PubChem CID 97064697) has the molecular formula C17H20F3NO4S and a molecular weight of 391.41 g/mol. Its IUPAC name is [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate
PubChem CID97064697
Molecular FormulaC17H20F3NO4S
Molecular Weight391.41 g/mol
Exact Mass391.11
IUPAC Name[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate
SMILESC[S@@](=O)Cc1cccc(C(=O)OCC(=O)N2CCC[C@@H](C(F)(F)F)C2)c1
InChIInChI=1S/C17H20F3NO4S/c1-26(24)11-12-4-2-5-13(8-12)16(23)25-10-15(22)21-7-3-6-14(9-21)17(18,19)20/h2,4-5,8,14H,3,6-7,9-11H2,1H3/t14-,26-/m1/s1
InChIKeyLMIXMHWOLNOWHL-IYJVBRSBSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(S)-methylsulfinyl]methyl]benzoate
CID 97064696
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 97009572
[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 94874119
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 55553050
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 17409284
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2094002
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
2-[(5-methyl-2-pyridinyl)oxy]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 95971278

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate?
The IUPAC name of [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate (CID 97064697) is [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate.
What is the SMILES notation for [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate?
The canonical SMILES for [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate is C[S@@](=O)Cc1cccc(C(=O)OCC(=O)N2CCC[C@@H](C(F)(F)F)C2)c1.
What is the InChIKey of [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate?
The InChIKey is LMIXMHWOLNOWHL-IYJVBRSBSA-N. The full InChI is InChI=1S/C17H20F3NO4S/c1-26(24)11-12-4-2-5-13(8-12)16(23)25-10-15(22)21-7-3-6-14(9-21)17(18,19)20/h2,4-5,8,14H,3,6-7,9-11H2,1H3/t14-,26-/m1/s1.
What are the key properties of [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate?
[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate has a molecular weight of 391.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate is sourced from PubChem (CID 97064697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).