3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid

C19H16F3N3O5S — CID 88924897

IUPAC3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
SMILESCN(CCc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H16F3N3O5S/c1-25(10-9-12-5-3-2-4-6-12)16-17(30-31(28,29)19(20,21)22)24-14-8-7-13(18(26)27)11-15(14)23-16/h2-8,11H,9-10H2,1H3,(H,26,27)
InChIKeyKFIWCMFCFDRHJL-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.24
Rot. Bonds7

About 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid

3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid (PubChem CID 88924897) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
PubChem CID88924897
Molecular FormulaC19H16F3N3O5S
Molecular Weight455.41 g/mol
Exact Mass455.08
IUPAC Name3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
SMILESCN(CCc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H16F3N3O5S/c1-25(10-9-12-5-3-2-4-6-12)16-17(30-31(28,29)19(20,21)22)24-14-8-7-13(18(26)27)11-15(14)23-16/h2-8,11H,9-10H2,1H3,(H,26,27)
InChIKeyKFIWCMFCFDRHJL-UHFFFAOYSA-N
XLogP3.24
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 50991308
2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 86670556
methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
CID 86670562
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
2-[methyl(2-phenylethyl)amino]-1-phenylpropan-1-one
CID 65487247
3-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 82537728
4-[methyl(2-phenylethyl)amino]pyrimidine-5-carboxylic acid
CID 114214476
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
CID 86670578
2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid
CID 118012642
4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid
CID 175210159

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid (CID 88924897) is 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid is CN(CCc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid?
The InChIKey is KFIWCMFCFDRHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c1-25(10-9-12-5-3-2-4-6-12)16-17(30-31(28,29)19(20,21)22)24-14-8-7-13(18(26)27)11-15(14)23-16/h2-8,11H,9-10H2,1H3,(H,26,27).
What are the key properties of 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid?
3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid has a molecular weight of 455.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 88924897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).