(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one

C16H21F3N2O2 — CID 124694275

IUPAC(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
SMILESC[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CC[C@@H](N)C[C@@H]1C
InChIInChI=1S/C16H21F3N2O2/c1-10-9-12(20)7-8-21(10)15(22)11(2)23-14-6-4-3-5-13(14)16(17,18)19/h3-6,10-12H,7-9,20H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyOILOCSDCZBAFCB-SDDRHHMPSA-N
MW330.35 g/mol
LogP2.81
Rot. Bonds3

About (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one

(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one (PubChem CID 124694275) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
PubChem CID124694275
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
SMILESC[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CC[C@@H](N)C[C@@H]1C
InChIInChI=1S/C16H21F3N2O2/c1-10-9-12(20)7-8-21(10)15(22)11(2)23-14-6-4-3-5-13(14)16(17,18)19/h3-6,10-12H,7-9,20H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyOILOCSDCZBAFCB-SDDRHHMPSA-N
XLogP2.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one with MolForge

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119482866
(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid
CID 122115787
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one;hydrochloride
CID 119436429
1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid
CID 167933952
1-[(2R)-2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxamide
CID 95289341
1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 155958355
(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one
CID 124692166
1-[4-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119562344
1-(4-amino-2-methylpiperidin-1-yl)-2-phenylpropan-1-one
CID 114028861
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119646730
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124691393
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119595189

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The IUPAC name of (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one (CID 124694275) is (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The canonical SMILES for (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one is C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CC[C@@H](N)C[C@@H]1C.
What is the InChIKey of (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The InChIKey is OILOCSDCZBAFCB-SDDRHHMPSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-10-9-12(20)7-8-21(10)15(22)11(2)23-14-6-4-3-5-13(14)16(17,18)19/h3-6,10-12H,7-9,20H2,1-2H3/t10-,11-,12+/m0/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one has a molecular weight of 330.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one is sourced from PubChem (CID 124694275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).