N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide

C25H17F2N3O2 — CID 55353614

IUPACN,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide
SMILESO=C(Nc1ccccc1F)C(=Cc1ccc2ncccc2c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C25H17F2N3O2/c26-19-7-1-3-9-22(19)29-24(31)18(25(32)30-23-10-4-2-8-20(23)27)15-16-11-12-21-17(14-16)6-5-13-28-21/h1-15H,(H,29,31)(H,30,32)
InChIKeyPYLLDFGRVKQJMK-UHFFFAOYSA-N
MW429.43 g/mol
LogP5.17
Rot. Bonds5

About N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide

N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide (PubChem CID 55353614) has the molecular formula C25H17F2N3O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide.

Molecular Properties

Compound NameN,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide
PubChem CID55353614
Molecular FormulaC25H17F2N3O2
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC NameN,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide
SMILESO=C(Nc1ccccc1F)C(=Cc1ccc2ncccc2c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C25H17F2N3O2/c26-19-7-1-3-9-22(19)29-24(31)18(25(32)30-23-10-4-2-8-20(23)27)15-16-11-12-21-17(14-16)6-5-13-28-21/h1-15H,(H,29,31)(H,30,32)
InChIKeyPYLLDFGRVKQJMK-UHFFFAOYSA-N
XLogP5.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-chlorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide
CID 55355645
2-[(2,4-dichlorophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
CID 2374084
2-[(2,6-difluorophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
CID 27131160
6-(2-fluoroprop-1-enyl)quinoline
CID 91586945
N,N'-bis(2-fluorophenyl)-2-[(3-methoxy-4-propoxyphenyl)methylidene]propanediamide
CID 27131162
N-(2-fluorophenyl)-2-[methyl(quinolin-6-ylmethyl)amino]acetamide
CID 134702606
N-(2-fluorophenyl)-N'-pyrimidin-2-yloxamide
CID 108520680
2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
CID 166435125
N,N'-bis(2-fluorophenyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide
CID 24628139
6-[(E)-2-quinolin-6-ylethenyl]quinoline
CID 23251154
(E)-1-phenyl-3-quinolin-6-ylprop-2-en-1-one
CID 13382828
N-hydroxy-3-quinolin-6-ylprop-2-enamide
CID 85112903

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide?
The IUPAC name of N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide (CID 55353614) is N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide.
What is the SMILES notation for N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide?
The canonical SMILES for N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide is O=C(Nc1ccccc1F)C(=Cc1ccc2ncccc2c1)C(=O)Nc1ccccc1F.
What is the InChIKey of N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide?
The InChIKey is PYLLDFGRVKQJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O2/c26-19-7-1-3-9-22(19)29-24(31)18(25(32)30-23-10-4-2-8-20(23)27)15-16-11-12-21-17(14-16)6-5-13-28-21/h1-15H,(H,29,31)(H,30,32).
What are the key properties of N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide?
N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide has a molecular weight of 429.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide is sourced from PubChem (CID 55353614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).