(E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one

C21H19F3N2O2 — CID 45185730

IUPAC(E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)/C=C/c2ccccn2)C1
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)17-7-3-5-15(13-17)20(28)16-6-4-12-26(14-16)19(27)10-9-18-8-1-2-11-25-18/h1-3,5,7-11,13,16H,4,6,12,14H2/b10-9+
InChIKeyBIKTXPMYLWULST-MDZDMXLPSA-N
MW388.39 g/mol
LogP4.24
Rot. Bonds4

About (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 45185730) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID45185730
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name(E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)/C=C/c2ccccn2)C1
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)17-7-3-5-15(13-17)20(28)16-6-4-12-26(14-16)19(27)10-9-18-8-1-2-11-25-18/h1-3,5,7-11,13,16H,4,6,12,14H2/b10-9+
InChIKeyBIKTXPMYLWULST-MDZDMXLPSA-N
XLogP4.24
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(3R)-3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 42532181
1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidine-3-carboxylic acid
CID 167868580
[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45249229
[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 72906775
oxan-4-yl-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methanone
CID 42565887
[1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45218504
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42392398
[(3S)-1-cyclobutylpiperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25456675
[1-[2-(tetrazol-1-yl)pyridine-4-carbonyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45173729
1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95729637
[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42458728
(E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 87024792

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one (CID 45185730) is (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one is O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)/C=C/c2ccccn2)C1.
What is the InChIKey of (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BIKTXPMYLWULST-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c22-21(23,24)17-7-3-5-15(13-17)20(28)16-6-4-12-26(14-16)19(27)10-9-18-8-1-2-11-25-18/h1-3,5,7-11,13,16H,4,6,12,14H2/b10-9+.
What are the key properties of (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 388.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 45185730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).