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

C27H24F9N7O2 — CID 11707285

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(2-cyanoethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 11707285) has the molecular formula C27H24F9N7O2 and a molecular weight of 649.52 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(2-cyanoethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(2-cyanoethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 11707285
• Molecular Formula: C27H24F9N7O2
• Molecular Weight: 649.52 g/mol
• Exact Mass: 649.18
• IUPAC Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(2-cyanoethyl)tetrazol-5-yl]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(CCC#N)n2)CC1CC
• InChI: InChI=1S/C27H24F9N7O2/c1-3-19-14-41(21-13-16(25(28,29)30)6-7-20(21)43(19)24(44)45-4-2)22(23-38-40-42(39-23)9-5-8-37)15-10-17(26(31,32)33)12-18(11-15)27(34,35)36/h6-7,10-13,19,22H,3-5,9,14H2,1-2H3
• InChIKey: DCFFUTFQUPFYIO-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.52
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(2-cyanoethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 11707285) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(2-cyanoethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

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

The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(2-cyanoethyl)tetrazol-5-yl]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(CCC#N)n2)CC1CC.

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

The InChIKey is DCFFUTFQUPFYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F9N7O2/c1-3-19-14-41(21-13-16(25(28,29)30)6-7-20(21)43(19)24(44)45-4-2)22(23-38-40-42(39-23)9-5-8-37)15-10-17(26(31,32)33)12-18(11-15)27(34,35)36/h6-7,10-13,19,22H,3-5,9,14H2,1-2H3.

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(2-cyanoethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 649.52 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(2-cyanoethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 11707285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).