1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine

C21H27F3N8O4 — CID 156566091

IUPAC1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCC(F)(F)F)CC2)nc1.O=[N+]([O-])c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C12H15F3N4O2.C9H12N4O2/c13-12(14,15)3-4-17-5-7-18(8-6-17)11-2-1-10(9-16-11)19(20)21;14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h1-2,9H,3-8H2;1-2,7,10H,3-6H2
InChIKeyZJGIFCVYQLJRNR-UHFFFAOYSA-N
MW512.49 g/mol
LogP2.46
Rot. Bonds6

About 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine

1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine (PubChem CID 156566091) has the molecular formula C21H27F3N8O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine.

Molecular Properties

Compound Name1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
PubChem CID156566091
Molecular FormulaC21H27F3N8O4
Molecular Weight512.49 g/mol
Exact Mass512.21
IUPAC Name1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCC(F)(F)F)CC2)nc1.O=[N+]([O-])c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C12H15F3N4O2.C9H12N4O2/c13-12(14,15)3-4-17-5-7-18(8-6-17)11-2-1-10(9-16-11)19(20)21;14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h1-2,9H,3-8H2;1-2,7,10H,3-6H2
InChIKeyZJGIFCVYQLJRNR-UHFFFAOYSA-N
XLogP2.46
TPSA133.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine?
The IUPAC name of 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine (CID 156566091) is 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine.
What is the SMILES notation for 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine?
The canonical SMILES for 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(CCC(F)(F)F)CC2)nc1.O=[N+]([O-])c1ccc(N2CCNCC2)nc1.
What is the InChIKey of 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine?
The InChIKey is ZJGIFCVYQLJRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2.C9H12N4O2/c13-12(14,15)3-4-17-5-7-18(8-6-17)11-2-1-10(9-16-11)19(20)21;14-13(15)8-1-2-9(11-7-8)12-5-3-10-4-6-12/h1-2,9H,3-8H2;1-2,7,10H,3-6H2.
What are the key properties of 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine?
1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine has a molecular weight of 512.49 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine is sourced from PubChem (CID 156566091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).