ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate

C22H22F3N3O5 — CID 101059049

IUPACethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H22F3N3O5/c1-5-33-21(29)18-20(28-14-7-6-13(22(23,24)25)10-15(14)27-18)26-11-12-8-16(30-2)19(32-4)17(9-12)31-3/h6-10H,5,11H2,1-4H3,(H,26,28)
InChIKeyWIRJEWCTRGDPHC-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.46
Rot. Bonds8

About ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate

ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate (PubChem CID 101059049) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate
PubChem CID101059049
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Nameethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H22F3N3O5/c1-5-33-21(29)18-20(28-14-7-6-13(22(23,24)25)10-15(14)27-18)26-11-12-8-16(30-2)19(32-4)17(9-12)31-3/h6-10H,5,11H2,1-4H3,(H,26,28)
InChIKeyWIRJEWCTRGDPHC-UHFFFAOYSA-N
XLogP4.46
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate (CID 101059049) is ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate?
The InChIKey is WIRJEWCTRGDPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-5-33-21(29)18-20(28-14-7-6-13(22(23,24)25)10-15(14)27-18)26-11-12-8-16(30-2)19(32-4)17(9-12)31-3/h6-10H,5,11H2,1-4H3,(H,26,28).
What are the key properties of ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate?
ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate has a molecular weight of 465.43 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate is sourced from PubChem (CID 101059049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).