N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide

C25H19BrN4O3 — CID 139477313

IUPACN-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide
SMILESN#Cc1ccc(/C=C2\CN(C(=O)CNC(=O)CBr)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H19BrN4O3/c26-11-23(31)29-14-24(32)30-15-21(9-17-1-5-19(12-27)6-2-17)25(33)22(16-30)10-18-3-7-20(13-28)8-4-18/h1-10H,11,14-16H2,(H,29,31)/b21-9+,22-10+
InChIKeyBUVFHNSFKDGNFB-VGENTYGXSA-N
MW503.36 g/mol
LogP2.82
Rot. Bonds5

About N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide

N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide (PubChem CID 139477313) has the molecular formula C25H19BrN4O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide.

Molecular Properties

Compound NameN-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide
PubChem CID139477313
Molecular FormulaC25H19BrN4O3
Molecular Weight503.36 g/mol
Exact Mass502.06
IUPAC NameN-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide
SMILESN#Cc1ccc(/C=C2\CN(C(=O)CNC(=O)CBr)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H19BrN4O3/c26-11-23(31)29-14-24(32)30-15-21(9-17-1-5-19(12-27)6-2-17)25(33)22(16-30)10-18-3-7-20(13-28)8-4-18/h1-10H,11,14-16H2,(H,29,31)/b21-9+,22-10+
InChIKeyBUVFHNSFKDGNFB-VGENTYGXSA-N
XLogP2.82
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl] acetate
CID 155421375
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
4-[(E)-[(5E)-1-(2-aminoacetyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;tert-butyl N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]carbamate;4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;4-formylbenzonitrile;methane;piperidin-4-one;propanoic acid
CID 161237129
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
CID 75533680
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 171323433
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 54085493
2-amino-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide
CID 55049954
(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 138377357
dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
CID 139062763
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide?
The IUPAC name of N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide (CID 139477313) is N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide.
What is the SMILES notation for N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide?
The canonical SMILES for N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide is N#Cc1ccc(/C=C2\CN(C(=O)CNC(=O)CBr)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide?
The InChIKey is BUVFHNSFKDGNFB-VGENTYGXSA-N. The full InChI is InChI=1S/C25H19BrN4O3/c26-11-23(31)29-14-24(32)30-15-21(9-17-1-5-19(12-27)6-2-17)25(33)22(16-30)10-18-3-7-20(13-28)8-4-18/h1-10H,11,14-16H2,(H,29,31)/b21-9+,22-10+.
What are the key properties of N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide?
N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide has a molecular weight of 503.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide is sourced from PubChem (CID 139477313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).