4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide

C20H24FN3O2 — CID 171473565

IUPAC4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(=C(C#N)c2ccc(F)cc2)CC1)C1CCOCC1
InChIInChI=1S/C20H24FN3O2/c1-23(18-8-12-26-13-9-18)20(25)24-10-6-16(7-11-24)19(14-22)15-2-4-17(21)5-3-15/h2-5,18H,6-13H2,1H3
InChIKeyINLPKTIBACIWAE-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.43
Rot. Bonds2

About 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide

4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide (PubChem CID 171473565) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide
PubChem CID171473565
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(=C(C#N)c2ccc(F)cc2)CC1)C1CCOCC1
InChIInChI=1S/C20H24FN3O2/c1-23(18-8-12-26-13-9-18)20(25)24-10-6-16(7-11-24)19(14-22)15-2-4-17(21)5-3-15/h2-5,18H,6-13H2,1H3
InChIKeyINLPKTIBACIWAE-UHFFFAOYSA-N
XLogP3.43
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide (CID 171473565) is 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide is CN(C(=O)N1CCC(=C(C#N)c2ccc(F)cc2)CC1)C1CCOCC1.
What is the InChIKey of 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide?
The InChIKey is INLPKTIBACIWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-23(18-8-12-26-13-9-18)20(25)24-10-6-16(7-11-24)19(14-22)15-2-4-17(21)5-3-15/h2-5,18H,6-13H2,1H3.
What are the key properties of 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide?
4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-(4-fluorophenyl)methylidene]-N-methyl-N-(oxan-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 171473565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).