tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C27H33F3N3O4+ — CID 178149821

About tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178149821) has the molecular formula C27H33F3N3O4+ and a molecular weight of 520.57 g/mol. Its IUPAC name is tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
• PubChem CID: 178149821
• Molecular Formula: C27H33F3N3O4+
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.24
• IUPAC Name: tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
• SMILES: CNC(=O)c1ccc(OC(CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H32F3N3O4/c1-18-16-32(13-14-33(18)25(35)37-26(2,3)4)17-23(20-7-6-8-21(15-20)27(28,29)30)36-22-11-9-19(10-12-22)24(34)31-5/h6-12,15,23H,13-14,16-17H2,1-5H3/p+1
• InChIKey: XNKINVVYVDHANQ-UHFFFAOYSA-O
• XLogP: 4.91
• TPSA: 70.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

The IUPAC name of tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178149821) is tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

What is the SMILES notation for tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

The canonical SMILES for tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is CNC(=O)c1ccc(OC(CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

The InChIKey is XNKINVVYVDHANQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32F3N3O4/c1-18-16-32(13-14-33(18)25(35)37-26(2,3)4)17-23(20-7-6-8-21(15-20)27(28,29)30)36-22-11-9-19(10-12-22)24(34)31-5/h6-12,15,23H,13-14,16-17H2,1-5H3/p+1.

What are the key properties of tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 520.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178149821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).