ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate

C26H24F9N7O3 — CID 11671901

About ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 11671901) has the molecular formula C26H24F9N7O3 and a molecular weight of 653.51 g/mol. Its IUPAC name is ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 11671901
• Molecular Formula: C26H24F9N7O3
• Molecular Weight: 653.51 g/mol
• Exact Mass: 653.18
• IUPAC Name: ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(N)=O)n2)CC1CC
• InChI: InChI=1S/C26H24F9N7O3/c1-3-17-11-40(19-10-14(24(27,28)29)5-6-18(19)42(17)23(44)45-4-2)21(22-37-39-41(38-22)12-20(36)43)13-7-15(25(30,31)32)9-16(8-13)26(33,34)35/h5-10,17,21H,3-4,11-12H2,1-2H3,(H2,36,43)
• InChIKey: VLFCXTFESFXLMC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 119.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.51
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 11671901) is ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(N)=O)n2)CC1CC.

What is the InChIKey of ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is VLFCXTFESFXLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F9N7O3/c1-3-17-11-40(19-10-14(24(27,28)29)5-6-18(19)42(17)23(44)45-4-2)21(22-37-39-41(38-22)12-20(36)43)13-7-15(25(30,31)32)9-16(8-13)26(33,34)35/h5-10,17,21H,3-4,11-12H2,1-2H3,(H2,36,43).

What are the key properties of ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?

ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 653.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 11671901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).