(E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one

C20H21F2N3O2 — CID 122268255

IUPAC(E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
SMILESCCc1cnc(OC2CCCN(C(=O)/C=C/c3cc(F)ccc3F)C2)nc1
InChIInChI=1S/C20H21F2N3O2/c1-2-14-11-23-20(24-12-14)27-17-4-3-9-25(13-17)19(26)8-5-15-10-16(21)6-7-18(15)22/h5-8,10-12,17H,2-4,9,13H2,1H3/b8-5+
InChIKeyHMXLBQGVPKMYOH-VMPITWQZSA-N
MW373.40 g/mol
LogP3.40
Rot. Bonds5

About (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one

(E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 122268255) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID122268255
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name(E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
SMILESCCc1cnc(OC2CCCN(C(=O)/C=C/c3cc(F)ccc3F)C2)nc1
InChIInChI=1S/C20H21F2N3O2/c1-2-14-11-23-20(24-12-14)27-17-4-3-9-25(13-17)19(26)8-5-15-10-16(21)6-7-18(15)22/h5-8,10-12,17H,2-4,9,13H2,1H3/b8-5+
InChIKeyHMXLBQGVPKMYOH-VMPITWQZSA-N
XLogP3.40
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122268052
(2,6-difluorophenyl)-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122268032
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(3-methylphenyl)methanone
CID 122268002
N-(2,6-difluorophenyl)-3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122268310
(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 122258555
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 122268152
1-[4-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]phenyl]ethanone
CID 122268269
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 122268069
N-tert-butyl-3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122268290
(3,4-dimethoxyphenyl)-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122268015
3-(5-ethylpyrimidin-2-yl)oxy-N-pentan-3-ylpiperidine-1-carboxamide
CID 122268315
4-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexan-1-one
CID 122268218

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one (CID 122268255) is (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one is CCc1cnc(OC2CCCN(C(=O)/C=C/c3cc(F)ccc3F)C2)nc1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is HMXLBQGVPKMYOH-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-2-14-11-23-20(24-12-14)27-17-4-3-9-25(13-17)19(26)8-5-15-10-16(21)6-7-18(15)22/h5-8,10-12,17H,2-4,9,13H2,1H3/b8-5+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one?
(E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 373.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122268255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).