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

C17H16ClF3N4O3 — CID 87616156

IUPAC1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccc(Cl)[n+]([O-])c2)CC1
InChIInChI=1S/C17H16ClF3N4O3/c18-16-4-1-12(11-24(16)26)10-22-5-7-23(8-6-22)14-3-2-13(17(19,20)21)9-15(14)25(27)28/h1-4,9,11H,5-8,10H2
InChIKeySYZINCODTQBXFY-UHFFFAOYSA-N
MW416.79 g/mol
LogP3.22
Rot. Bonds4

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

1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 87616156) 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)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID87616156
Molecular FormulaC17H16ClF3N4O3
Molecular Weight416.79 g/mol
Exact Mass416.09
IUPAC Name1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccc(Cl)[n+]([O-])c2)CC1
InChIInChI=1S/C17H16ClF3N4O3/c18-16-4-1-12(11-24(16)26)10-22-5-7-23(8-6-22)14-3-2-13(17(19,20)21)9-15(14)25(27)28/h1-4,9,11H,5-8,10H2
InChIKeySYZINCODTQBXFY-UHFFFAOYSA-N
XLogP3.22
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 53.22
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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Related Compounds

(2,6-Dinitro-4-trifluoromethyl-phenyl)-pyridin-3-ylmethyl-amine
CID 3133246
1-[2-(4-Nitrophenyl)ethyl]-4-pyridin-4-ylpiperazine
CID 44328163
N-[1-(4-chlorophenyl)piperidin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyridin-3-amine
CID 76324750
[2-nitro-4-(trifluoromethyl)phenyl](2-pyridin-2-ylethyl)amine, 2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]-3-pyrrol-1-ylpiperidine
CID 328925
[2-Nitro-4-(trifluoromethyl)phenyl](2-(4-pyridyl)ethyl)amine
CID 2946262
N-(2-nitro-4-trifluoromethylphenyl)-pyridinium chloride
CID 11231991
1-[2-Nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine
CID 9311029
3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine
CID 46221101
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-3-(1-phenylethyl)-2,4-dihydropyrimidin-6-amine
CID 76308259
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(4-fluorophenyl)-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine
CID 76315447
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-3-[(4-methylphenyl)methyl]-5-nitro-2,4-dihydropyrimidin-6-amine
CID 76322793

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 87616156) is 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccc(Cl)[n+]([O-])c2)CC1.
What is the InChIKey of 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is SYZINCODTQBXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O3/c18-16-4-1-12(11-24(16)26)10-22-5-7-23(8-6-22)14-3-2-13(17(19,20)21)9-15(14)25(27)28/h1-4,9,11H,5-8,10H2.
What are the key properties of 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 416.79 g/mol, XLogP of 3.22, 4 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)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 87616156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).