1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide

C10H14Cl6N4O2 — CID 19788814

IUPAC1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide
SMILESO=C(NCC(Cl)(Cl)Cl)N1CCN(C(=O)NCC(Cl)(Cl)Cl)CC1
InChIInChI=1S/C10H14Cl6N4O2/c11-9(12,13)5-17-7(21)19-1-2-20(4-3-19)8(22)18-6-10(14,15)16/h1-6H2,(H,17,21)(H,18,22)
InChIKeyPEMUPXNRKUQNOM-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.76
Rot. Bonds2

About 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide

1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide (PubChem CID 19788814) has the molecular formula C10H14Cl6N4O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide
PubChem CID19788814
Molecular FormulaC10H14Cl6N4O2
Molecular Weight434.97 g/mol
Exact Mass431.92
IUPAC Name1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide
SMILESO=C(NCC(Cl)(Cl)Cl)N1CCN(C(=O)NCC(Cl)(Cl)Cl)CC1
InChIInChI=1S/C10H14Cl6N4O2/c11-9(12,13)5-17-7(21)19-1-2-20(4-3-19)8(22)18-6-10(14,15)16/h1-6H2,(H,17,21)(H,18,22)
InChIKeyPEMUPXNRKUQNOM-UHFFFAOYSA-N
XLogP2.76
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide (CID 19788814) is 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide is O=C(NCC(Cl)(Cl)Cl)N1CCN(C(=O)NCC(Cl)(Cl)Cl)CC1.
What is the InChIKey of 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide?
The InChIKey is PEMUPXNRKUQNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl6N4O2/c11-9(12,13)5-17-7(21)19-1-2-20(4-3-19)8(22)18-6-10(14,15)16/h1-6H2,(H,17,21)(H,18,22).
What are the key properties of 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide?
1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide has a molecular weight of 434.97 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(2,2,2-trichloroethyl)piperazine-1,4-dicarboxamide is sourced from PubChem (CID 19788814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).