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

C20H25F3N6O2 — CID 142406384

IUPAC3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(c1)nc(NCCCCNC(=O)C(C)(C)C(F)(F)F)c1nnc(C)n12
InChIInChI=1S/C20H25F3N6O2/c1-12-27-28-17-16(26-14-11-13(31-4)7-8-15(14)29(12)17)24-9-5-6-10-25-18(30)19(2,3)20(21,22)23/h7-8,11H,5-6,9-10H2,1-4H3,(H,24,26)(H,25,30)
InChIKeyJEESXOUPFSFJEA-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.49
Rot. Bonds8

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

3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide (PubChem CID 142406384) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide
PubChem CID142406384
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(c1)nc(NCCCCNC(=O)C(C)(C)C(F)(F)F)c1nnc(C)n12
InChIInChI=1S/C20H25F3N6O2/c1-12-27-28-17-16(26-14-11-13(31-4)7-8-15(14)29(12)17)24-9-5-6-10-25-18(30)19(2,3)20(21,22)23/h7-8,11H,5-6,9-10H2,1-4H3,(H,24,26)(H,25,30)
InChIKeyJEESXOUPFSFJEA-UHFFFAOYSA-N
XLogP3.49
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide (CID 142406384) is 3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide is COc1ccc2c(c1)nc(NCCCCNC(=O)C(C)(C)C(F)(F)F)c1nnc(C)n12.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide?
The InChIKey is JEESXOUPFSFJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-12-27-28-17-16(26-14-11-13(31-4)7-8-15(14)29(12)17)24-9-5-6-10-25-18(30)19(2,3)20(21,22)23/h7-8,11H,5-6,9-10H2,1-4H3,(H,24,26)(H,25,30).
What are the key properties of 3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide?
3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide has a molecular weight of 438.45 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 142406384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).