(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C19H20FN3O3 — CID 122258555

IUPAC(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC(Oc3ncc(F)cn3)C2)cc1
InChIInChI=1S/C19H20FN3O3/c1-25-16-7-4-14(5-8-16)6-9-18(24)23-10-2-3-17(13-23)26-19-21-11-15(20)12-22-19/h4-9,11-12,17H,2-3,10,13H2,1H3/b9-6+
InChIKeyWIEDDUCLDREXDA-RMKNXTFCSA-N
MW357.39 g/mol
LogP2.71
Rot. Bonds5

About (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 122258555) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID122258555
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC(Oc3ncc(F)cn3)C2)cc1
InChIInChI=1S/C19H20FN3O3/c1-25-16-7-4-14(5-8-16)6-9-18(24)23-10-2-3-17(13-23)26-19-21-11-15(20)12-22-19/h4-9,11-12,17H,2-3,10,13H2,1H3/b9-6+
InChIKeyWIEDDUCLDREXDA-RMKNXTFCSA-N
XLogP2.71
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoropyrimidin-2-yl)oxy-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 122258593
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
CID 100612238
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 122258315
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122268052
(E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122268255
1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-methylpropan-1-one
CID 122258285
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 117054743
2-cyclopropyl-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122258510

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 122258555) is (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCCC(Oc3ncc(F)cn3)C2)cc1.
What is the InChIKey of (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WIEDDUCLDREXDA-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-25-16-7-4-14(5-8-16)6-9-18(24)23-10-2-3-17(13-23)26-19-21-11-15(20)12-22-19/h4-9,11-12,17H,2-3,10,13H2,1H3/b9-6+.
What are the key properties of (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 357.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122258555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).