1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone

C16H21F3N2O3 — CID 124691393

IUPAC1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)COc1ccccc1OCC(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-11-8-12(20)6-7-21(11)15(22)9-23-13-4-2-3-5-14(13)24-10-16(17,18)19/h2-5,11-12H,6-10,20H2,1H3/t11-,12+/m1/s1
InChIKeyIWPHGJWQQKXEMV-NEPJUHHUSA-N
MW346.35 g/mol
LogP2.34
Rot. Bonds5

About 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone

1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone (PubChem CID 124691393) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
PubChem CID124691393
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)COc1ccccc1OCC(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-11-8-12(20)6-7-21(11)15(22)9-23-13-4-2-3-5-14(13)24-10-16(17,18)19/h2-5,11-12H,6-10,20H2,1H3/t11-,12+/m1/s1
InChIKeyIWPHGJWQQKXEMV-NEPJUHHUSA-N
XLogP2.34
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone with MolForge

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Related Compounds

1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-(2-benzylphenoxy)ethanone
CID 124693951
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 124689317
1-(4-amino-2-methylpiperidin-1-yl)-3-(2-fluorophenoxy)propan-1-one
CID 122149049
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124700114
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124702251
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687501
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124689447
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124611313
(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 124694275
1-[2-(2-chlorophenoxy)acetyl]-2-methylpiperidine-4-carboxylic acid
CID 106742122
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-[(2-chlorophenyl)methoxy]ethanone
CID 124691784
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124589394

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The IUPAC name of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone (CID 124691393) is 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone is C[C@@H]1C[C@@H](N)CCN1C(=O)COc1ccccc1OCC(F)(F)F.
What is the InChIKey of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
The InChIKey is IWPHGJWQQKXEMV-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-11-8-12(20)6-7-21(11)15(22)9-23-13-4-2-3-5-14(13)24-10-16(17,18)19/h2-5,11-12H,6-10,20H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone?
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone has a molecular weight of 346.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone is sourced from PubChem (CID 124691393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).