1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

C17H16ClF3N4O3 — CID 174573875

IUPAC1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1c1ccc(Cl)[n+]([O-])c1
InChIInChI=1S/C17H16ClF3N4O3/c1-11-9-22(6-7-23(11)13-3-5-16(18)24(26)10-13)14-4-2-12(17(19,20)21)8-15(14)25(27)28/h2-5,8,10-11H,6-7,9H2,1H3
InChIKeyPODBAELMBQKSCY-UHFFFAOYSA-N
MW416.79 g/mol
LogP3.62
Rot. Bonds3

About 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 174573875) has the molecular formula C17H16ClF3N4O3 and a molecular weight of 416.79 g/mol. Its IUPAC name is 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID174573875
Molecular FormulaC17H16ClF3N4O3
Molecular Weight416.79 g/mol
Exact Mass416.09
IUPAC Name1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1c1ccc(Cl)[n+]([O-])c1
InChIInChI=1S/C17H16ClF3N4O3/c1-11-9-22(6-7-23(11)13-3-5-16(18)24(26)10-13)14-4-2-12(17(19,20)21)8-15(14)25(27)28/h2-5,8,10-11H,6-7,9H2,1H3
InChIKeyPODBAELMBQKSCY-UHFFFAOYSA-N
XLogP3.62
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 174573875) is 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is CC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN1c1ccc(Cl)[n+]([O-])c1.
What is the InChIKey of 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is PODBAELMBQKSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O3/c1-11-9-22(6-7-23(11)13-3-5-16(18)24(26)10-13)14-4-2-12(17(19,20)21)8-15(14)25(27)28/h2-5,8,10-11H,6-7,9H2,1H3.
What are the key properties of 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 416.79 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1-oxidopyridin-1-ium-3-yl)-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 174573875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).