N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C32H27ClF8N4O4Si — CID 175994809

About N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 175994809) has the molecular formula C32H27ClF8N4O4Si and a molecular weight of 747.12 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 175994809
• Molecular Formula: C32H27ClF8N4O4Si
• Molecular Weight: 747.12 g/mol
• Exact Mass: 746.14
• IUPAC Name: N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: C[Si](C)(C)CCOCN1C(=O)CN(CC(F)(F)F)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21
• InChI: InChI=1S/C32H27ClF8N4O4Si/c1-50(2,3)7-6-49-16-45-26(46)14-44(15-31(36,37)38)25-12-24(43-30(48)17-8-18(32(39,40)41)10-20(35)9-17)27(22(13-42)28(25)45)29(47)21-11-19(34)4-5-23(21)33/h4-5,8-12H,6-7,14-16H2,1-3H3,(H,43,48)
• InChIKey: IPLIBDDVYRSUOS-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.12
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 175994809) is N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is C[Si](C)(C)CCOCN1C(=O)CN(CC(F)(F)F)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21.

What is the InChIKey of N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is IPLIBDDVYRSUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF8N4O4Si/c1-50(2,3)7-6-49-16-45-26(46)14-44(15-31(36,37)38)25-12-24(43-30(48)17-8-18(32(39,40)41)10-20(35)9-17)27(22(13-42)28(25)45)29(47)21-11-19(34)4-5-23(21)33/h4-5,8-12H,6-7,14-16H2,1-3H3,(H,43,48).

What are the key properties of N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 747.12 g/mol, XLogP of 8.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175994809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).