1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one

C26H28FN3O2 — CID 66961251

IUPAC1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one
SMILESCOc1cc(C=C2C(=O)N(Cc3ccc(F)cc3)C(C)CC2C)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28FN3O2/c1-17-11-19(3)30(15-20-5-8-22(27)9-6-20)26(31)23(17)12-21-7-10-24(25(13-21)32-4)29-14-18(2)28-16-29/h5-10,12-14,16-17,19H,11,15H2,1-4H3
InChIKeyPEGBPPRRLTVEPY-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.17
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one

1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one (PubChem CID 66961251) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one
PubChem CID66961251
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one
SMILESCOc1cc(C=C2C(=O)N(Cc3ccc(F)cc3)C(C)CC2C)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H28FN3O2/c1-17-11-19(3)30(15-20-5-8-22(27)9-6-20)26(31)23(17)12-21-7-10-24(25(13-21)32-4)29-14-18(2)28-16-29/h5-10,12-14,16-17,19H,11,15H2,1-4H3
InChIKeyPEGBPPRRLTVEPY-UHFFFAOYSA-N
XLogP5.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.17
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
1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7-tetrahydroindolizin-5-one
CID 66961089
(10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one
CID 143987623
(5S,8E)-5-[(4-fluorophenyl)methyl]-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,3-dimethyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 58476453
(5Z)-2-cyclopropylimino-3-[1-(4-fluorophenyl)pentan-2-yl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
CID 163573161
ethane;(6Z)-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,7-dihydro-2H-imidazo[1,2-a]imidazol-5-one
CID 143760379
(1R,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one;(1S,3Z,6S,8aR)-6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 159867183
(3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170860
6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
CID 91235984
1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66960259

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one (CID 66961251) is 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one is COc1cc(C=C2C(=O)N(Cc3ccc(F)cc3)C(C)CC2C)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one?
The InChIKey is PEGBPPRRLTVEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-17-11-19(3)30(15-20-5-8-22(27)9-6-20)26(31)23(17)12-21-7-10-24(25(13-21)32-4)29-14-18(2)28-16-29/h5-10,12-14,16-17,19H,11,15H2,1-4H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one?
1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one has a molecular weight of 433.53 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one is sourced from PubChem (CID 66961251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).