2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide

C18H17FN4O3 — CID 139477315

IUPAC2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide
SMILESCCC(=O)/C(=C/c1ccc(F)c(C#N)c1)CN(C#N)C(=O)CNC(C)=O
InChIInChI=1S/C18H17FN4O3/c1-3-17(25)15(7-13-4-5-16(19)14(6-13)8-20)10-23(11-21)18(26)9-22-12(2)24/h4-7H,3,9-10H2,1-2H3,(H,22,24)/b15-7+
InChIKeyJKRBNMJJJIFJTK-VIZOYTHASA-N
MW356.36 g/mol
LogP1.51
Rot. Bonds7

About 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide

2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide (PubChem CID 139477315) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide
PubChem CID139477315
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide
SMILESCCC(=O)/C(=C/c1ccc(F)c(C#N)c1)CN(C#N)C(=O)CNC(C)=O
InChIInChI=1S/C18H17FN4O3/c1-3-17(25)15(7-13-4-5-16(19)14(6-13)8-20)10-23(11-21)18(26)9-22-12(2)24/h4-7H,3,9-10H2,1-2H3,(H,22,24)/b15-7+
InChIKeyJKRBNMJJJIFJTK-VIZOYTHASA-N
XLogP1.51
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[(Z)-3-hydroxy-2-methylprop-1-enyl]benzonitrile
CID 107937049
5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile
CID 107937052
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile
CID 114018091
2-(3-cyano-4-fluorophenyl)-2-(ethylamino)acetamide
CID 107936380
ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
CID 107936566
ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 63239313
2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
CID 107781579
(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 103247888
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
CID 170488654
(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 114017993

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide?
The IUPAC name of 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide (CID 139477315) is 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide.
What is the SMILES notation for 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide?
The canonical SMILES for 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide is CCC(=O)/C(=C/c1ccc(F)c(C#N)c1)CN(C#N)C(=O)CNC(C)=O.
What is the InChIKey of 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide?
The InChIKey is JKRBNMJJJIFJTK-VIZOYTHASA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-3-17(25)15(7-13-4-5-16(19)14(6-13)8-20)10-23(11-21)18(26)9-22-12(2)24/h4-7H,3,9-10H2,1-2H3,(H,22,24)/b15-7+.
What are the key properties of 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide?
2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide has a molecular weight of 356.36 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-cyano-N-[(2E)-2-[(3-cyano-4-fluorophenyl)methylidene]-3-oxopentyl]acetamide is sourced from PubChem (CID 139477315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).