N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide

C19H12F3N5O3 — CID 139582018

IUPACN-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide
SMILESO=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc21)c1ccccc1
InChIInChI=1S/C19H12F3N5O3/c20-19(21,22)12-8-13-15(9-14(12)26-7-6-23-10-26)27(18(30)17(29)24-13)25-16(28)11-4-2-1-3-5-11/h1-10H,(H,24,29)(H,25,28)
InChIKeyIOLCYQPDALFXJR-UHFFFAOYSA-N
MW415.33 g/mol
LogP2.28
Rot. Bonds3

About N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide

N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide (PubChem CID 139582018) has the molecular formula C19H12F3N5O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide.

Molecular Properties

Compound NameN-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide
PubChem CID139582018
Molecular FormulaC19H12F3N5O3
Molecular Weight415.33 g/mol
Exact Mass415.09
IUPAC NameN-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide
SMILESO=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc21)c1ccccc1
InChIInChI=1S/C19H12F3N5O3/c20-19(21,22)12-8-13-15(9-14(12)26-7-6-23-10-26)27(18(30)17(29)24-13)25-16(28)11-4-2-1-3-5-11/h1-10H,(H,24,29)(H,25,28)
InChIKeyIOLCYQPDALFXJR-UHFFFAOYSA-N
XLogP2.28
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide?
The IUPAC name of N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide (CID 139582018) is N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide.
What is the SMILES notation for N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide?
The canonical SMILES for N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide is O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc21)c1ccccc1.
What is the InChIKey of N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide?
The InChIKey is IOLCYQPDALFXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O3/c20-19(21,22)12-8-13-15(9-14(12)26-7-6-23-10-26)27(18(30)17(29)24-13)25-16(28)11-4-2-1-3-5-11/h1-10H,(H,24,29)(H,25,28).
What are the key properties of N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide?
N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide has a molecular weight of 415.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-imidazol-1-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide is sourced from PubChem (CID 139582018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).