1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C15H14F3N5O2 — CID 2741807

IUPAC1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)12-2-1-5-19-14(12)22-8-6-21(7-9-22)13-4-3-11(10-20-13)23(24)25/h1-5,10H,6-9H2
InChIKeyXYSBNBDMPQPMLH-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.73
Rot. Bonds3

About 1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 2741807) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID2741807
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C15H14F3N5O2/c16-15(17,18)12-2-1-5-19-14(12)22-8-6-21(7-9-22)13-4-3-11(10-20-13)23(24)25/h1-5,10H,6-9H2
InChIKeyXYSBNBDMPQPMLH-UHFFFAOYSA-N
XLogP2.73
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 2741807) is 1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is O=[N+]([O-])c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1.
What is the InChIKey of 1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is XYSBNBDMPQPMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c16-15(17,18)12-2-1-5-19-14(12)22-8-6-21(7-9-22)13-4-3-11(10-20-13)23(24)25/h1-5,10H,6-9H2.
What are the key properties of 1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 353.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-pyridinyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 2741807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).