1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione

C17H9F3N5O3+ — CID 162370548

IUPAC1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione
SMILESO=C1N=c2ccccc2=[N+](Cc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1=O
InChIInChI=1S/C17H9F3N5O3/c18-17(19,20)16-23-13(24-28-16)9-5-6-10(21-7-9)8-25-12-4-2-1-3-11(12)22-14(26)15(25)27/h1-7H,8H2/q+1
InChIKeyMMHCPTYTHCFLNQ-UHFFFAOYSA-N
MW388.29 g/mol
LogP0.53
Rot. Bonds3

About 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione

1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione (PubChem CID 162370548) has the molecular formula C17H9F3N5O3+ and a molecular weight of 388.29 g/mol. Its IUPAC name is 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione.

Molecular Properties

Compound Name1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione
PubChem CID162370548
Molecular FormulaC17H9F3N5O3+
Molecular Weight388.29 g/mol
Exact Mass388.07
IUPAC Name1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione
SMILESO=C1N=c2ccccc2=[N+](Cc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1=O
InChIInChI=1S/C17H9F3N5O3/c18-17(19,20)16-23-13(24-28-16)9-5-6-10(21-7-9)8-25-12-4-2-1-3-11(12)22-14(26)15(25)27/h1-7H,8H2/q+1
InChIKeyMMHCPTYTHCFLNQ-UHFFFAOYSA-N
XLogP0.53
TPSA101.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione with MolForge

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Related Compounds

1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine
CID 16188417
1-[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine
CID 16188628
2-(2-{1-[(3-Benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-piperidinyl}ethyl)pyridine
CID 16189946
5-Propan-2-yl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 662473
4-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-N-(4-(trifluoromethyl)phenyl)piperidine-1-carboxamide
CID 44236320
5-Methyl-3-(pyridin-2-yl)-1,2,4-oxadiazole
CID 268849
N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 1512155
N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 1512156
N-methyl-1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-N-[3-(trifluoromethyl)benzyl]methanamine
CID 16187375
(4-Fluorobenzyl)methyl[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amine
CID 16187786
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylmethanamine
CID 16188589
N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-(2-pyridinylmethyl)methanamine
CID 16188995

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione?
The IUPAC name of 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione (CID 162370548) is 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione.
What is the SMILES notation for 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione?
The canonical SMILES for 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione is O=C1N=c2ccccc2=[N+](Cc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1=O.
What is the InChIKey of 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione?
The InChIKey is MMHCPTYTHCFLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N5O3/c18-17(19,20)16-23-13(24-28-16)9-5-6-10(21-7-9)8-25-12-4-2-1-3-11(12)22-14(26)15(25)27/h1-7H,8H2/q+1.
What are the key properties of 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione?
1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione has a molecular weight of 388.29 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]quinoxalin-1-ium-2,3-dione is sourced from PubChem (CID 162370548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).