methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

C27H30F3N3O5 — CID 22284440

About methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (PubChem CID 22284440) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
• PubChem CID: 22284440
• Molecular Formula: C27H30F3N3O5
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.21
• IUPAC Name: methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
• SMILES: COC(=O)N1C=C(c2ccccc2)N(CC(=O)NC(Cc2ccccc2)C(O)C(F)(F)F)C(=O)C1C(C)C
• InChI: InChI=1S/C27H30F3N3O5/c1-17(2)23-25(36)32(21(15-33(23)26(37)38-3)19-12-8-5-9-13-19)16-22(34)31-20(24(35)27(28,29)30)14-18-10-6-4-7-11-18/h4-13,15,17,20,23-24,35H,14,16H2,1-3H3,(H,31,34)
• InChIKey: HERAJWQLIAFPHK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?

The IUPAC name of methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (CID 22284440) is methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

What is the SMILES notation for methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?

The canonical SMILES for methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is COC(=O)N1C=C(c2ccccc2)N(CC(=O)NC(Cc2ccccc2)C(O)C(F)(F)F)C(=O)C1C(C)C.

What is the InChIKey of methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?

The InChIKey is HERAJWQLIAFPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5/c1-17(2)23-25(36)32(21(15-33(23)26(37)38-3)19-12-8-5-9-13-19)16-22(34)31-20(24(35)27(28,29)30)14-18-10-6-4-7-11-18/h4-13,15,17,20,23-24,35H,14,16H2,1-3H3,(H,31,34).

What are the key properties of methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?

methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate has a molecular weight of 533.55 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-oxo-4-[2-oxo-2-[(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)amino]ethyl]-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 22284440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).