5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile

C22H21F2N3O2 — CID 69023448

IUPAC5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(ON)=C2CCN(C(=O)CCc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C22H21F2N3O2/c23-19-5-1-15(2-6-19)3-8-21(28)27-11-9-16(10-12-27)22(29-26)17-4-7-20(24)18(13-17)14-25/h1-2,4-7,13H,3,8-12,26H2
InChIKeyZQQDOWHGOANFID-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.69
Rot. Bonds5

About 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile

5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile (PubChem CID 69023448) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
PubChem CID69023448
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(ON)=C2CCN(C(=O)CCc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C22H21F2N3O2/c23-19-5-1-15(2-6-19)3-8-21(28)27-11-9-16(10-12-27)22(29-26)17-4-7-20(24)18(13-17)14-25/h1-2,4-7,13H,3,8-12,26H2
InChIKeyZQQDOWHGOANFID-UHFFFAOYSA-N
XLogP3.69
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile (CID 69023448) is 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile is N#Cc1cc(C(ON)=C2CCN(C(=O)CCc3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
The InChIKey is ZQQDOWHGOANFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-19-5-1-15(2-6-19)3-8-21(28)27-11-9-16(10-12-27)22(29-26)17-4-7-20(24)18(13-17)14-25/h1-2,4-7,13H,3,8-12,26H2.
What are the key properties of 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile?
5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile has a molecular weight of 397.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 69023448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).