1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile

C18H17FN4O — CID 166108409

IUPAC1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile
SMILESN#CC(=C1CCN(C(=O)N2CC(C#N)C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O/c19-16-3-1-14(2-4-16)17(10-21)15-5-7-22(8-6-15)18(24)23-11-13(9-20)12-23/h1-4,13H,5-8,11-12H2
InChIKeyKAPGDDCKSOFZRM-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.77
Rot. Bonds1

About 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile

1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile (PubChem CID 166108409) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile
PubChem CID166108409
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile
SMILESN#CC(=C1CCN(C(=O)N2CC(C#N)C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O/c19-16-3-1-14(2-4-16)17(10-21)15-5-7-22(8-6-15)18(24)23-11-13(9-20)12-23/h1-4,13H,5-8,11-12H2
InChIKeyKAPGDDCKSOFZRM-UHFFFAOYSA-N
XLogP2.77
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile
CID 166108463
1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
CID 171473603
prop-1-en-2-yl 4-[(4-bromophenyl)-cyanomethylidene]piperidine-1-carboxylate
CID 89359531
2-(4-chlorophenyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108418
[4-[cyano-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
CID 171477246
dimethylazanide;2-(4-fluorophenyl)-2-piperidin-1-id-4-ylideneacetonitrile;yttrium
CID 166108406
2-(1-acetyl-5-fluoroindazol-3-yl)-2-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108521
1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49064717
3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid
CID 167959356
[4-[cyano-[1-(diethylcarbamoyl)piperidin-4-ylidene]methyl]phenyl] thiohypochlorite
CID 171477240
2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108290
(4-fluorophenyl)-[(3S)-1-(morpholine-4-carbonyl)piperidin-3-yl]methanone
CID 69455638

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile (CID 166108409) is 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile is N#CC(=C1CCN(C(=O)N2CC(C#N)C2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile?
The InChIKey is KAPGDDCKSOFZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-16-3-1-14(2-4-16)17(10-21)15-5-7-22(8-6-15)18(24)23-11-13(9-20)12-23/h1-4,13H,5-8,11-12H2.
What are the key properties of 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile?
1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile has a molecular weight of 324.36 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 166108409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).