tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate

C20H23F3N4O3 — CID 69366630

IUPACtert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccn(Cc3cc(F)c(F)cc3F)c2=O)CC1
InChIInChI=1S/C20H23F3N4O3/c1-20(2,3)30-19(29)26-8-6-25(7-9-26)17-18(28)27(5-4-24-17)12-13-10-15(22)16(23)11-14(13)21/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyRJFHYLOATXVYEA-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 69366630) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID69366630
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Nametert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccn(Cc3cc(F)c(F)cc3F)c2=O)CC1
InChIInChI=1S/C20H23F3N4O3/c1-20(2,3)30-19(29)26-8-6-25(7-9-26)17-18(28)27(5-4-24-17)12-13-10-15(22)16(23)11-14(13)21/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyRJFHYLOATXVYEA-UHFFFAOYSA-N
XLogP2.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate (CID 69366630) is tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccn(Cc3cc(F)c(F)cc3F)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is RJFHYLOATXVYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-20(2,3)30-19(29)26-8-6-25(7-9-26)17-18(28)27(5-4-24-17)12-13-10-15(22)16(23)11-14(13)21/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 424.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-oxo-4-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 69366630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).