(3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one

C25H26FN3O2 — CID 66961903

IUPAC(3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(CCc3ccccc3)C2=O)c(F)cc1-n1cnc(C)c1
InChIInChI=1S/C25H26FN3O2/c1-18-16-29(17-27-18)23-15-22(26)21(14-24(23)31-2)13-20-9-6-11-28(25(20)30)12-10-19-7-4-3-5-8-19/h3-5,7-8,13-17H,6,9-12H2,1-2H3/b20-13+
InChIKeyKEQWNZDLBSHMAL-DEDYPNTBSA-N
MW419.50 g/mol
LogP4.58
Rot. Bonds6

About (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one

(3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one (PubChem CID 66961903) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one
PubChem CID66961903
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name(3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(CCc3ccccc3)C2=O)c(F)cc1-n1cnc(C)c1
InChIInChI=1S/C25H26FN3O2/c1-18-16-29(17-27-18)23-15-22(26)21(14-24(23)31-2)13-20-9-6-11-28(25(20)30)12-10-19-7-4-3-5-8-19/h3-5,7-8,13-17H,6,9-12H2,1-2H3/b20-13+
InChIKeyKEQWNZDLBSHMAL-DEDYPNTBSA-N
XLogP4.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.58
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

(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 66961311
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961383
(3E)-1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170888
ethane;(3E)-1-[(5-fluorothiophen-2-yl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 143143660
(3E)-1-[[2-fluoro-4-(2-methoxypropan-2-yl)phenyl]methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170852
1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66960259
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one
CID 66960918
1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 67067335
1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961743
(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170682
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 162322182

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one?
The IUPAC name of (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one (CID 66961903) is (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one.
What is the SMILES notation for (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one?
The canonical SMILES for (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one is COc1cc(/C=C2\CCCN(CCc3ccccc3)C2=O)c(F)cc1-n1cnc(C)c1.
What is the InChIKey of (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one?
The InChIKey is KEQWNZDLBSHMAL-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-18-16-29(17-27-18)23-15-22(26)21(14-24(23)31-2)13-20-9-6-11-28(25(20)30)12-10-19-7-4-3-5-8-19/h3-5,7-8,13-17H,6,9-12H2,1-2H3/b20-13+.
What are the key properties of (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one?
(3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one has a molecular weight of 419.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-phenylethyl)piperidin-2-one is sourced from PubChem (CID 66961903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).