2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide

C19H19F7N6O2 — CID 135276319

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide
SMILESCOc1ccc2c(c1)nc(NCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1nnc(C)n12
InChIInChI=1S/C19H19F7N6O2/c1-10-30-31-15-14(29-12-9-11(34-2)5-6-13(12)32(10)15)27-7-3-4-8-28-16(33)17(20,21)18(22,23)19(24,25)26/h5-6,9H,3-4,7-8H2,1-2H3,(H,27,29)(H,28,33)
InChIKeyZJTXVTHFWKXAAI-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.74
Rot. Bonds9

About 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide (PubChem CID 135276319) has the molecular formula C19H19F7N6O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide
PubChem CID135276319
Molecular FormulaC19H19F7N6O2
Molecular Weight496.39 g/mol
Exact Mass496.15
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide
SMILESCOc1ccc2c(c1)nc(NCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1nnc(C)n12
InChIInChI=1S/C19H19F7N6O2/c1-10-30-31-15-14(29-12-9-11(34-2)5-6-13(12)32(10)15)27-7-3-4-8-28-16(33)17(20,21)18(22,23)19(24,25)26/h5-6,9H,3-4,7-8H2,1-2H3,(H,27,29)(H,28,33)
InChIKeyZJTXVTHFWKXAAI-UHFFFAOYSA-N
XLogP3.74
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide (CID 135276319) is 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide is COc1ccc2c(c1)nc(NCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1nnc(C)n12.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide?
The InChIKey is ZJTXVTHFWKXAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F7N6O2/c1-10-30-31-15-14(29-12-9-11(34-2)5-6-13(12)32(10)15)27-7-3-4-8-28-16(33)17(20,21)18(22,23)19(24,25)26/h5-6,9H,3-4,7-8H2,1-2H3,(H,27,29)(H,28,33).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide has a molecular weight of 496.39 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide is sourced from PubChem (CID 135276319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).