3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C18H15BrF3N5O2 — CID 55456964

IUPAC3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1
InChIInChI=1S/C18H15BrF3N5O2/c19-13-4-5-14(15(8-13)27(28)29)25-7-1-2-11(9-25)17-24-23-16-6-3-12(10-26(16)17)18(20,21)22/h3-6,8,10-11H,1-2,7,9H2
InChIKeyCPEOYSRJWQBKOR-UHFFFAOYSA-N
MW470.25 g/mol
LogP4.80
Rot. Bonds3

About 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 55456964) has the molecular formula C18H15BrF3N5O2 and a molecular weight of 470.25 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID55456964
Molecular FormulaC18H15BrF3N5O2
Molecular Weight470.25 g/mol
Exact Mass469.04
IUPAC Name3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1
InChIInChI=1S/C18H15BrF3N5O2/c19-13-4-5-14(15(8-13)27(28)29)25-7-1-2-11(9-25)17-24-23-16-6-3-12(10-26(16)17)18(20,21)22/h3-6,8,10-11H,1-2,7,9H2
InChIKeyCPEOYSRJWQBKOR-UHFFFAOYSA-N
XLogP4.80
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.25
LogP ≤ 54.80
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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Related Compounds

N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide
CID 133345653
3-[1-(5-bromo-2-pyridinyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 133345646
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 133422966
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
3-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 133481667
3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 27869333
2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole
CID 55503138
6-methyl-4-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 133408124
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
3-chloro-5-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133345621
[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone
CID 97076675

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 55456964) is 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1cc(Br)ccc1N1CCCC(c2nnc3ccc(C(F)(F)F)cn23)C1.
What is the InChIKey of 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is CPEOYSRJWQBKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N5O2/c19-13-4-5-14(15(8-13)27(28)29)25-7-1-2-11(9-25)17-24-23-16-6-3-12(10-26(16)17)18(20,21)22/h3-6,8,10-11H,1-2,7,9H2.
What are the key properties of 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 470.25 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 55456964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).