1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one

C17H22F3NO — CID 95136879

IUPAC1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO/c1-2-16(22)21-11-5-6-13(12-21)9-10-14-7-3-4-8-15(14)17(18,19)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m1/s1
InChIKeyJEYAPLGRDCXROK-CYBMUJFWSA-N
MW313.36 g/mol
LogP4.29
Rot. Bonds4

About 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one

1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one (PubChem CID 95136879) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
PubChem CID95136879
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3NO/c1-2-16(22)21-11-5-6-13(12-21)9-10-14-7-3-4-8-15(14)17(18,19)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m1/s1
InChIKeyJEYAPLGRDCXROK-CYBMUJFWSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-hydroxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 56866872
(3S)-N-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 95714573
2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
CID 50976131
N,N-dimethyl-4-oxo-4-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butanamide
CID 42510380
N-[2-oxo-2-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethyl]methanesulfonamide
CID 56880960
2-(2-ethylimidazol-1-yl)-1-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 95502354
2-pyridin-3-yl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 56881048
2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 56867276
1H-pyrazol-5-yl-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95399020
pyridin-2-yl-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 56861683
(3-ethyl-1,2-oxazol-5-yl)-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 56879117
(1-ethylpyrazol-4-yl)-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95556642

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one (CID 95136879) is 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H](CCc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
The InChIKey is JEYAPLGRDCXROK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22F3NO/c1-2-16(22)21-11-5-6-13(12-21)9-10-14-7-3-4-8-15(14)17(18,19)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one has a molecular weight of 313.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95136879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).