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

C27H27F9N6O2 — CID 11621555

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

butyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 11621555) has the molecular formula C27H27F9N6O2 and a molecular weight of 638.53 g/mol. Its IUPAC name is butyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 11621555
• Molecular Formula: C27H27F9N6O2
• Molecular Weight: 638.53 g/mol
• Exact Mass: 638.21
• IUPAC Name: butyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CCCCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1CC
• InChI: InChI=1S/C27H27F9N6O2/c1-4-6-9-44-24(43)42-19(5-2)14-41(21-13-16(25(28,29)30)7-8-20(21)42)22(23-37-39-40(3)38-23)15-10-17(26(31,32)33)12-18(11-15)27(34,35)36/h7-8,10-13,19,22H,4-6,9,14H2,1-3H3
• InChIKey: JQDJSPNLOAYMNA-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.53
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 11621555) is butyl 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 butyl 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?

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

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

The InChIKey is JQDJSPNLOAYMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F9N6O2/c1-4-6-9-44-24(43)42-19(5-2)14-41(21-13-16(25(28,29)30)7-8-20(21)42)22(23-37-39-40(3)38-23)15-10-17(26(31,32)33)12-18(11-15)27(34,35)36/h7-8,10-13,19,22H,4-6,9,14H2,1-3H3.

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

butyl 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 638.53 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 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 11621555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).