(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one

C29H23F3N4O — CID 154723741

IUPAC(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2F)CN(Cc2cn(Cc3ccc(F)cc3)nn2)C/C1=C\c1ccccc1F
InChIInChI=1S/C29H23F3N4O/c30-25-11-9-20(10-12-25)15-36-19-26(33-34-36)18-35-16-23(13-21-5-1-3-7-27(21)31)29(37)24(17-35)14-22-6-2-4-8-28(22)32/h1-14,19H,15-18H2/b23-13+,24-14+
InChIKeyGRSQHVJEBDBQLN-RNIAWFEPSA-N
MW500.52 g/mol
LogP5.30
Rot. Bonds6

About (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one

(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one (PubChem CID 154723741) has the molecular formula C29H23F3N4O and a molecular weight of 500.52 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one
PubChem CID154723741
Molecular FormulaC29H23F3N4O
Molecular Weight500.52 g/mol
Exact Mass500.18
IUPAC Name(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2F)CN(Cc2cn(Cc3ccc(F)cc3)nn2)C/C1=C\c1ccccc1F
InChIInChI=1S/C29H23F3N4O/c30-25-11-9-20(10-12-25)15-36-19-26(33-34-36)18-35-16-23(13-21-5-1-3-7-27(21)31)29(37)24(17-35)14-22-6-2-4-8-28(22)32/h1-14,19H,15-18H2/b23-13+,24-14+
InChIKeyGRSQHVJEBDBQLN-RNIAWFEPSA-N
XLogP5.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(4-fluorophenyl)piperazine
CID 24791999
Anticancer agent 255
CID 154730858
(E)-1-[4-[2-[1-[(3-fluorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one
CID 155534457
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one
CID 155543828
(3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 155557435
(3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
CID 155558900
(3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
CID 155559906
[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
CID 155560306
(3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 155560640
3,7-Bis[(1-benzyltriazol-4-yl)methyl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 166628997
(4-benzylpiperazin-1-yl)(1-(3-fluorophenyl)-1H-1,2,3-triazol-4-yl)methanone
CID 49674798
1-[(2,5-difluorophenyl)methyl]-N-methyl-N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]triazole-4-carboxamide
CID 49862086

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one (CID 154723741) is (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one is O=C1/C(=C/c2ccccc2F)CN(Cc2cn(Cc3ccc(F)cc3)nn2)C/C1=C\c1ccccc1F.
What is the InChIKey of (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one?
The InChIKey is GRSQHVJEBDBQLN-RNIAWFEPSA-N. The full InChI is InChI=1S/C29H23F3N4O/c30-25-11-9-20(10-12-25)15-36-19-26(33-34-36)18-35-16-23(13-21-5-1-3-7-27(21)31)29(37)24(17-35)14-22-6-2-4-8-28(22)32/h1-14,19H,15-18H2/b23-13+,24-14+.
What are the key properties of (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one?
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one has a molecular weight of 500.52 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one is sourced from PubChem (CID 154723741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).