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

C24H23F2N3O2 — CID 11654745

IUPAC(3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(Cc3ccc(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23F2N3O2/c1-16-13-29(15-27-16)22-8-6-17(12-23(22)31-2)10-19-4-3-9-28(24(19)30)14-18-5-7-20(25)21(26)11-18/h5-8,10-13,15H,3-4,9,14H2,1-2H3/b19-10+
InChIKeyJCQOTILSGDGRMO-VXLYETTFSA-N
MW423.46 g/mol
LogP4.67
Rot. Bonds5

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

(3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 11654745) has the molecular formula C24H23F2N3O2 and a molecular weight of 423.46 g/mol. Its IUPAC name is (3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID11654745
Molecular FormulaC24H23F2N3O2
Molecular Weight423.46 g/mol
Exact Mass423.18
IUPAC Name(3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(Cc3ccc(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23F2N3O2/c1-16-13-29(15-27-16)22-8-6-17(12-23(22)31-2)10-19-4-3-9-28(24(19)30)14-18-5-7-20(25)21(26)11-18/h5-8,10-13,15H,3-4,9,14H2,1-2H3/b19-10+
InChIKeyJCQOTILSGDGRMO-VXLYETTFSA-N
XLogP4.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.67
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-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 11654745) is (3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN(Cc3ccc(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is JCQOTILSGDGRMO-VXLYETTFSA-N. The full InChI is InChI=1S/C24H23F2N3O2/c1-16-13-29(15-27-16)22-8-6-17(12-23(22)31-2)10-19-4-3-9-28(24(19)30)14-18-5-7-20(25)21(26)11-18/h5-8,10-13,15H,3-4,9,14H2,1-2H3/b19-10+.
What are the key properties of (3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 423.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 11654745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).