1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C14H20F3N3O2 — CID 155958844

IUPAC1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCCO[C@H]1CCCN(C(=O)C(C)n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H20F3N3O2/c1-3-22-11-5-4-7-19(9-11)13(21)10(2)20-8-6-12(18-20)14(15,16)17/h6,8,10-11H,3-5,7,9H2,1-2H3/t10?,11-/m0/s1
InChIKeyVPNPWWPOFHHWBW-DTIOYNMSSA-N
MW319.33 g/mol
LogP2.49
Rot. Bonds4

About 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 155958844) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID155958844
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCCO[C@H]1CCCN(C(=O)C(C)n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H20F3N3O2/c1-3-22-11-5-4-7-19(9-11)13(21)10(2)20-8-6-12(18-20)14(15,16)17/h6,8,10-11H,3-5,7,9H2,1-2H3/t10?,11-/m0/s1
InChIKeyVPNPWWPOFHHWBW-DTIOYNMSSA-N
XLogP2.49
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-1-(3-ethoxypiperidin-1-yl)propan-1-one
CID 86843747
1-(3-ethoxypiperidin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 54989916
ethane;2-methyl-1-[3-(2,2,2-trifluoroethoxy)piperidin-1-yl]propan-1-one
CID 145287436
(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95191999
(2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide
CID 155954451
3-(3-ethoxypiperidin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76926876
(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 54990167
2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 54989954
N-[1-(3-ethoxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 47735927
3-amino-1-(3-ethoxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106112639
2-(3,4-dichlorophenyl)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 47735745
[(3S)-3-ethoxypiperidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone
CID 95303037

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 155958844) is 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is CCO[C@H]1CCCN(C(=O)C(C)n2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is VPNPWWPOFHHWBW-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-3-22-11-5-4-7-19(9-11)13(21)10(2)20-8-6-12(18-20)14(15,16)17/h6,8,10-11H,3-5,7,9H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 319.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethoxypiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 155958844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).