1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine

C20H36F4N4 — CID 166191866

IUPAC1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine
SMILESCCC1CN(C/C=C/CN2CCN(CC(F)F)C(CC)C2)CCN1CC(F)F
InChIInChI=1S/C20H36F4N4/c1-3-17-13-25(9-11-27(17)15-19(21)22)7-5-6-8-26-10-12-28(16-20(23)24)18(4-2)14-26/h5-6,17-20H,3-4,7-16H2,1-2H3/b6-5+
InChIKeyKRYJJOSYDVSFBH-AATRIKPKSA-N
MW408.53 g/mol
LogP2.87
Rot. Bonds10

About 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine

1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine (PubChem CID 166191866) has the molecular formula C20H36F4N4 and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine
PubChem CID166191866
Molecular FormulaC20H36F4N4
Molecular Weight408.53 g/mol
Exact Mass408.29
IUPAC Name1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine
SMILESCCC1CN(C/C=C/CN2CCN(CC(F)F)C(CC)C2)CCN1CC(F)F
InChIInChI=1S/C20H36F4N4/c1-3-17-13-25(9-11-27(17)15-19(21)22)7-5-6-8-26-10-12-28(16-20(23)24)18(4-2)14-26/h5-6,17-20H,3-4,7-16H2,1-2H3/b6-5+
InChIKeyKRYJJOSYDVSFBH-AATRIKPKSA-N
XLogP2.87
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine 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 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine?
The IUPAC name of 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine (CID 166191866) is 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine is CCC1CN(C/C=C/CN2CCN(CC(F)F)C(CC)C2)CCN1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine?
The InChIKey is KRYJJOSYDVSFBH-AATRIKPKSA-N. The full InChI is InChI=1S/C20H36F4N4/c1-3-17-13-25(9-11-27(17)15-19(21)22)7-5-6-8-26-10-12-28(16-20(23)24)18(4-2)14-26/h5-6,17-20H,3-4,7-16H2,1-2H3/b6-5+.
What are the key properties of 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine?
1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine has a molecular weight of 408.53 g/mol, XLogP of 2.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-[(E)-4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]but-2-enyl]-2-ethylpiperazine is sourced from PubChem (CID 166191866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).