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

C21H25Cl2F3N8O4 — CID 156565847

IUPAC1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
SMILESO=[N+]([O-])c1cnc(N2CCN(CCC(F)(F)F)CC2)c(Cl)c1.O=[N+]([O-])c1cnc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C12H14ClF3N4O2.C9H11ClN4O2/c13-10-7-9(20(21)22)8-17-11(10)19-5-3-18(4-6-19)2-1-12(14,15)16;10-8-5-7(14(15)16)6-12-9(8)13-3-1-11-2-4-13/h7-8H,1-6H2;5-6,11H,1-4H2
InChIKeySTBTVTYFJPVPKY-UHFFFAOYSA-N
MW581.38 g/mol
LogP3.77
Rot. Bonds6

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

1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine (PubChem CID 156565847) has the molecular formula C21H25Cl2F3N8O4 and a molecular weight of 581.38 g/mol. Its IUPAC name is 1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
PubChem CID156565847
Molecular FormulaC21H25Cl2F3N8O4
Molecular Weight581.38 g/mol
Exact Mass580.13
IUPAC Name1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
SMILESO=[N+]([O-])c1cnc(N2CCN(CCC(F)(F)F)CC2)c(Cl)c1.O=[N+]([O-])c1cnc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C12H14ClF3N4O2.C9H11ClN4O2/c13-10-7-9(20(21)22)8-17-11(10)19-5-3-18(4-6-19)2-1-12(14,15)16;10-8-5-7(14(15)16)6-12-9(8)13-3-1-11-2-4-13/h7-8H,1-6H2;5-6,11H,1-4H2
InChIKeySTBTVTYFJPVPKY-UHFFFAOYSA-N
XLogP3.77
TPSA133.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.38
LogP ≤ 53.77
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'}

Analyze 1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine 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-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine?
The IUPAC name of 1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine (CID 156565847) is 1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine.
What is the SMILES notation for 1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine?
The canonical SMILES for 1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine is O=[N+]([O-])c1cnc(N2CCN(CCC(F)(F)F)CC2)c(Cl)c1.O=[N+]([O-])c1cnc(N2CCNCC2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine?
The InChIKey is STBTVTYFJPVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O2.C9H11ClN4O2/c13-10-7-9(20(21)22)8-17-11(10)19-5-3-18(4-6-19)2-1-12(14,15)16;10-8-5-7(14(15)16)6-12-9(8)13-3-1-11-2-4-13/h7-8H,1-6H2;5-6,11H,1-4H2.
What are the key properties of 1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine?
1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine has a molecular weight of 581.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine is sourced from PubChem (CID 156565847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).