tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

C20H22ClF3N4O3 — CID 177231574

About tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (PubChem CID 177231574) has the molecular formula C20H22ClF3N4O3 and a molecular weight of 458.87 g/mol. Its IUPAC name is tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
• PubChem CID: 177231574
• Molecular Formula: C20H22ClF3N4O3
• Molecular Weight: 458.87 g/mol
• Exact Mass: 458.13
• IUPAC Name: tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ncc(C(=O)Nc3ccccc3Cl)n2C(CC(F)(F)F)C1
• InChI: InChI=1S/C20H22ClF3N4O3/c1-19(2,3)31-18(30)27-10-12(8-20(22,23)24)28-15(9-25-16(28)11-27)17(29)26-14-7-5-4-6-13(14)21/h4-7,9,12H,8,10-11H2,1-3H3,(H,26,29)
• InChIKey: CTMBAOBBPAMHFN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.87
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?

The IUPAC name of tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (CID 177231574) is tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?

The canonical SMILES for tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1Cc2ncc(C(=O)Nc3ccccc3Cl)n2C(CC(F)(F)F)C1.

What is the InChIKey of tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?

The InChIKey is CTMBAOBBPAMHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3/c1-19(2,3)31-18(30)27-10-12(8-20(22,23)24)28-15(9-25-16(28)11-27)17(29)26-14-7-5-4-6-13(14)21/h4-7,9,12H,8,10-11H2,1-3H3,(H,26,29).

What are the key properties of tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?

tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 458.87 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2-chlorophenyl)carbamoyl]-5-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 177231574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).