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

C30H25F9N6O2 — CID 11714484

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

benzyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 11714484) has the molecular formula C30H25F9N6O2 and a molecular weight of 672.55 g/mol. Its IUPAC name is benzyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 11714484
• Molecular Formula: C30H25F9N6O2
• Molecular Weight: 672.55 g/mol
• Exact Mass: 672.19
• IUPAC Name: benzyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H25F9N6O2/c1-3-22-15-44(25(26-40-42-43(2)41-26)18-11-20(29(34,35)36)13-21(12-18)30(37,38)39)24-14-19(28(31,32)33)9-10-23(24)45(22)27(46)47-16-17-7-5-4-6-8-17/h4-14,22,25H,3,15-16H2,1-2H3
• InChIKey: DTBBOUHVBBVAGF-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.55
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 11714484) is benzyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

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

The canonical SMILES for benzyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCc1ccccc1.

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

The InChIKey is DTBBOUHVBBVAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F9N6O2/c1-3-22-15-44(25(26-40-42-43(2)41-26)18-11-20(29(34,35)36)13-21(12-18)30(37,38)39)24-14-19(28(31,32)33)9-10-23(24)45(22)27(46)47-16-17-7-5-4-6-8-17/h4-14,22,25H,3,15-16H2,1-2H3.

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

benzyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 672.55 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 11714484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).