N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide

C23H15BrF3N3O2 — CID 69146149

IUPACN-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)c1nc2ccccc2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H15BrF3N3O2/c24-16-10-8-14(9-11-16)13-28-21(31)20-22(32)30(19-7-2-1-6-18(19)29-20)17-5-3-4-15(12-17)23(25,26)27/h1-12H,13H2,(H,28,31)
InChIKeyHYVBOLUADFCPTF-UHFFFAOYSA-N
MW502.29 g/mol
LogP5.10
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide

N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide (PubChem CID 69146149) has the molecular formula C23H15BrF3N3O2 and a molecular weight of 502.29 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
PubChem CID69146149
Molecular FormulaC23H15BrF3N3O2
Molecular Weight502.29 g/mol
Exact Mass501.03
IUPAC NameN-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)c1nc2ccccc2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H15BrF3N3O2/c24-16-10-8-14(9-11-16)13-28-21(31)20-22(32)30(19-7-2-1-6-18(19)29-20)17-5-3-4-15(12-17)23(25,26)27/h1-12H,13H2,(H,28,31)
InChIKeyHYVBOLUADFCPTF-UHFFFAOYSA-N
XLogP5.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.29
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 11487933
N-[3-(azepan-1-yl)propyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 69144994
6-bromo-N,5-dimethyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 66738659
5-[(4-methylsulfonylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carbohydrazide
CID 174505173
4-ethyl-3-oxo-N-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 46365060
4-(4-methoxyphenyl)-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b]pyrazine-2-carboxamide
CID 134799263
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
5-(2-bromopropanoyl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 86614782
1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 2768171
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
N-benzyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 100816156
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 69441638

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide (CID 69146149) is N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide is O=C(NCc1ccc(Br)cc1)c1nc2ccccc2n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The InChIKey is HYVBOLUADFCPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3N3O2/c24-16-10-8-14(9-11-16)13-28-21(31)20-22(32)30(19-7-2-1-6-18(19)29-20)17-5-3-4-15(12-17)23(25,26)27/h1-12H,13H2,(H,28,31).
What are the key properties of N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide has a molecular weight of 502.29 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 69146149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).