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

C22H29F3N6O3 — CID 142745935

IUPAC3,3,3-trifluoro-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)C(C)(C)C(F)(F)F)c1nnc(C)n12
InChIInChI=1S/C22H29F3N6O3/c1-14-29-30-19-18(26-9-5-6-10-27-20(32)21(2,3)22(23,24)25)28-16-13-15(34-12-11-33-4)7-8-17(16)31(14)19/h7-8,13H,5-6,9-12H2,1-4H3,(H,26,28)(H,27,32)
InChIKeyZDPBFPJCCMQXKF-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.51
Rot. Bonds11

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

3,3,3-trifluoro-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide (PubChem CID 142745935) has the molecular formula C22H29F3N6O3 and a molecular weight of 482.51 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[[7-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide
PubChem CID142745935
Molecular FormulaC22H29F3N6O3
Molecular Weight482.51 g/mol
Exact Mass482.23
IUPAC Name3,3,3-trifluoro-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide
SMILESCOCCOc1ccc2c(c1)nc(NCCCCNC(=O)C(C)(C)C(F)(F)F)c1nnc(C)n12
InChIInChI=1S/C22H29F3N6O3/c1-14-29-30-19-18(26-9-5-6-10-27-20(32)21(2,3)22(23,24)25)28-16-13-15(34-12-11-33-4)7-8-17(16)31(14)19/h7-8,13H,5-6,9-12H2,1-4H3,(H,26,28)(H,27,32)
InChIKeyZDPBFPJCCMQXKF-UHFFFAOYSA-N
XLogP3.51
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[[7-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide (CID 142745935) is 3,3,3-trifluoro-N-[4-[[7-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide is COCCOc1ccc2c(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-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide?
The InChIKey is ZDPBFPJCCMQXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3/c1-14-29-30-19-18(26-9-5-6-10-27-20(32)21(2,3)22(23,24)25)28-16-13-15(34-12-11-33-4)7-8-17(16)31(14)19/h7-8,13H,5-6,9-12H2,1-4H3,(H,26,28)(H,27,32).
What are the key properties of 3,3,3-trifluoro-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide?
3,3,3-trifluoro-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide has a molecular weight of 482.51 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 142745935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).