3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid

C20H18F3N3O3 — CID 67042027

IUPAC3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O3/c1-11(2)26(3)18-17(12-4-7-14(8-5-12)29-20(21,22)23)24-15-9-6-13(19(27)28)10-16(15)25-18/h4-11H,1-3H3,(H,27,28)
InChIKeyHUUWVMRTOMEUIK-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.74
Rot. Bonds5

About 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid

3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid (PubChem CID 67042027) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid
PubChem CID67042027
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O3/c1-11(2)26(3)18-17(12-4-7-14(8-5-12)29-20(21,22)23)24-15-9-6-13(19(27)28)10-16(15)25-18/h4-11H,1-3H3,(H,27,28)
InChIKeyHUUWVMRTOMEUIK-UHFFFAOYSA-N
XLogP4.74
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid (CID 67042027) is 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid?
The InChIKey is HUUWVMRTOMEUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-11(2)26(3)18-17(12-4-7-14(8-5-12)29-20(21,22)23)24-15-9-6-13(19(27)28)10-16(15)25-18/h4-11H,1-3H3,(H,27,28).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid has a molecular weight of 405.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 67042027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).