N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide

C20H23BrF3N3O2 — CID 166977419

IUPACN-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide
SMILESC=C(F)CCC(=O)N(CCCCCc1noc(C(C)(F)F)n1)c1cccc(Br)c1
InChIInChI=1S/C20H23BrF3N3O2/c1-14(22)10-11-18(28)27(16-8-6-7-15(21)13-16)12-5-3-4-9-17-25-19(29-26-17)20(2,23)24/h6-8,13H,1,3-5,9-12H2,2H3
InChIKeyHLAAYDFPFPAIRR-UHFFFAOYSA-N
MW474.32 g/mol
LogP5.95
Rot. Bonds11

About N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide

N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide (PubChem CID 166977419) has the molecular formula C20H23BrF3N3O2 and a molecular weight of 474.32 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide
PubChem CID166977419
Molecular FormulaC20H23BrF3N3O2
Molecular Weight474.32 g/mol
Exact Mass473.09
IUPAC NameN-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide
SMILESC=C(F)CCC(=O)N(CCCCCc1noc(C(C)(F)F)n1)c1cccc(Br)c1
InChIInChI=1S/C20H23BrF3N3O2/c1-14(22)10-11-18(28)27(16-8-6-7-15(21)13-16)12-5-3-4-9-17-25-19(29-26-17)20(2,23)24/h6-8,13H,1,3-5,9-12H2,2H3
InChIKeyHLAAYDFPFPAIRR-UHFFFAOYSA-N
XLogP5.95
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.32
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide 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 N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide?
The IUPAC name of N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide (CID 166977419) is N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide.
What is the SMILES notation for N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide?
The canonical SMILES for N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide is C=C(F)CCC(=O)N(CCCCCc1noc(C(C)(F)F)n1)c1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide?
The InChIKey is HLAAYDFPFPAIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF3N3O2/c1-14(22)10-11-18(28)27(16-8-6-7-15(21)13-16)12-5-3-4-9-17-25-19(29-26-17)20(2,23)24/h6-8,13H,1,3-5,9-12H2,2H3.
What are the key properties of N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide?
N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide has a molecular weight of 474.32 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide is sourced from PubChem (CID 166977419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).