1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

C15H19F3N2O2 — CID 129353669

IUPAC1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@@H](N)CC[C@@H]2C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O2/c1-22-12-4-2-3-10(7-12)8-14(21)20-9-11(19)5-6-13(20)15(16,17)18/h2-4,7,11,13H,5-6,8-9,19H2,1H3/t11-,13+/m0/s1
InChIKeyWITXHITUVKFUCO-WCQYABFASA-N
MW316.32 g/mol
LogP2.12
Rot. Bonds3

About 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 129353669) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID129353669
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@@H](N)CC[C@@H]2C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O2/c1-22-12-4-2-3-10(7-12)8-14(21)20-9-11(19)5-6-13(20)15(16,17)18/h2-4,7,11,13H,5-6,8-9,19H2,1H3/t11-,13+/m0/s1
InChIKeyWITXHITUVKFUCO-WCQYABFASA-N
XLogP2.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
4-amino-1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-one
CID 112534714
N-[(3S,6R)-1-[2-(4-methoxyphenyl)acetyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129345645
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 66051422
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 129353669) is 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2C[C@@H](N)CC[C@@H]2C(F)(F)F)c1.
What is the InChIKey of 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is WITXHITUVKFUCO-WCQYABFASA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-22-12-4-2-3-10(7-12)8-14(21)20-9-11(19)5-6-13(20)15(16,17)18/h2-4,7,11,13H,5-6,8-9,19H2,1H3/t11-,13+/m0/s1.
What are the key properties of 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 316.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-amino-2-(trifluoromethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 129353669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).