7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide

C18H13F4N3O3 — CID 46944355

IUPAC7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+](=O)c2cc(F)ccc2n1[O-]
InChIInChI=1S/C18H13F4N3O3/c1-10-16(25(28)15-8-13(19)6-7-14(15)24(10)27)17(26)23-9-11-2-4-12(5-3-11)18(20,21)22/h2-8H,9H2,1H3,(H,23,26)
InChIKeyMQHXXTDZUQGQGD-UHFFFAOYSA-N
MW395.31 g/mol
LogP3.30
Rot. Bonds3

About 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide

7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide (PubChem CID 46944355) has the molecular formula C18H13F4N3O3 and a molecular weight of 395.31 g/mol. Its IUPAC name is 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide
PubChem CID46944355
Molecular FormulaC18H13F4N3O3
Molecular Weight395.31 g/mol
Exact Mass395.09
IUPAC Name7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+](=O)c2cc(F)ccc2n1[O-]
InChIInChI=1S/C18H13F4N3O3/c1-10-16(25(28)15-8-13(19)6-7-14(15)24(10)27)17(26)23-9-11-2-4-12(5-3-11)18(20,21)22/h2-8H,9H2,1H3,(H,23,26)
InChIKeyMQHXXTDZUQGQGD-UHFFFAOYSA-N
XLogP3.30
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55789080
4-fluoro-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 27052452
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-hydroxy-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31694167
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
2-(3-fluoro-4-sulfanylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211391
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 144948501
N-[(1-propylbenzimidazol-5-yl)methyl]-4-(trifluoromethyl)benzamide
CID 50844722
7-chloro-N-(2-ethylphenyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 71591478

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide?
The IUPAC name of 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide (CID 46944355) is 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide?
The canonical SMILES for 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide is Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+](=O)c2cc(F)ccc2n1[O-].
What is the InChIKey of 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide?
The InChIKey is MQHXXTDZUQGQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3/c1-10-16(25(28)15-8-13(19)6-7-14(15)24(10)27)17(26)23-9-11-2-4-12(5-3-11)18(20,21)22/h2-8H,9H2,1H3,(H,23,26).
What are the key properties of 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide?
7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide has a molecular weight of 395.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-4-oxido-1-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]quinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 46944355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).