(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one

C21H22FNO2 — CID 141192981

IUPAC(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one
SMILESCOc1cccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C21H22FNO2/c1-15(17-8-10-19(22)11-9-17)23-12-4-6-18(21(23)24)13-16-5-3-7-20(14-16)25-2/h3,5,7-11,13-15H,4,6,12H2,1-2H3/b18-13+/t15-/m0/s1
InChIKeyODIJNKFVKLQBFM-VUODPORTSA-N
MW339.41 g/mol
LogP4.60
Rot. Bonds4

About (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one (PubChem CID 141192981) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one
PubChem CID141192981
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one
SMILESCOc1cccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C21H22FNO2/c1-15(17-8-10-19(22)11-9-17)23-12-4-6-18(21(23)24)13-16-5-3-7-20(14-16)25-2/h3,5,7-11,13-15H,4,6,12H2,1-2H3/b18-13+/t15-/m0/s1
InChIKeyODIJNKFVKLQBFM-VUODPORTSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one (CID 141192981) is (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one is COc1cccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one?
The InChIKey is ODIJNKFVKLQBFM-VUODPORTSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-15(17-8-10-19(22)11-9-17)23-12-4-6-18(21(23)24)13-16-5-3-7-20(14-16)25-2/h3,5,7-11,13-15H,4,6,12H2,1-2H3/b18-13+/t15-/m0/s1.
What are the key properties of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one?
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one has a molecular weight of 339.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methylidene]piperidin-2-one is sourced from PubChem (CID 141192981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).