(3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C24H24FN3O2 — CID 59170851

IUPAC(3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(Cc3cccc(F)c3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN3O2/c1-17-14-28(16-26-17)22-9-8-18(13-23(22)30-2)11-20-6-4-10-27(24(20)29)15-19-5-3-7-21(25)12-19/h3,5,7-9,11-14,16H,4,6,10,15H2,1-2H3/b20-11+
InChIKeyPKWLPVISMKSERM-RGVLZGJSSA-N
MW405.47 g/mol
LogP4.53
Rot. Bonds5

About (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 59170851) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID59170851
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name(3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(Cc3cccc(F)c3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN3O2/c1-17-14-28(16-26-17)22-9-8-18(13-23(22)30-2)11-20-6-4-10-27(24(20)29)15-19-5-3-7-21(25)12-19/h3,5,7-9,11-14,16H,4,6,10,15H2,1-2H3/b20-11+
InChIKeyPKWLPVISMKSERM-RGVLZGJSSA-N
XLogP4.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 59170851) is (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN(Cc3cccc(F)c3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is PKWLPVISMKSERM-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-17-14-28(16-26-17)22-9-8-18(13-23(22)30-2)11-20-6-4-10-27(24(20)29)15-19-5-3-7-21(25)12-19/h3,5,7-9,11-14,16H,4,6,10,15H2,1-2H3/b20-11+.
What are the key properties of (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 405.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(3-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 59170851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).