4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide

C14H13Cl2F12N3O2 — CID 4114266

IUPAC4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide
SMILESO=C(NCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C14H13Cl2F12N3O2/c15-13(25,26)11(21,22)9(17,18)7(32)29-1-2-30-3-5-31(6-4-30)8(33)10(19,20)12(23,24)14(16,27)28/h1-6H2,(H,29,32)
InChIKeyOZKAILQHXTYKEZ-UHFFFAOYSA-N
MW554.16 g/mol
LogP3.45
Rot. Bonds9

About 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide

4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide (PubChem CID 4114266) has the molecular formula C14H13Cl2F12N3O2 and a molecular weight of 554.16 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide
PubChem CID4114266
Molecular FormulaC14H13Cl2F12N3O2
Molecular Weight554.16 g/mol
Exact Mass553.02
IUPAC Name4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide
SMILESO=C(NCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C14H13Cl2F12N3O2/c15-13(25,26)11(21,22)9(17,18)7(32)29-1-2-30-3-5-31(6-4-30)8(33)10(19,20)12(23,24)14(16,27)28/h1-6H2,(H,29,32)
InChIKeyOZKAILQHXTYKEZ-UHFFFAOYSA-N
XLogP3.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.16
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide 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 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide (CID 4114266) is 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide is O=C(NCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide?
The InChIKey is OZKAILQHXTYKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F12N3O2/c15-13(25,26)11(21,22)9(17,18)7(32)29-1-2-30-3-5-31(6-4-30)8(33)10(19,20)12(23,24)14(16,27)28/h1-6H2,(H,29,32).
What are the key properties of 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide?
4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide has a molecular weight of 554.16 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide is sourced from PubChem (CID 4114266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).