4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide

C12H16F3N3O3 — CID 54033282

IUPACN-tert-butyl-1-formyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydropyrazine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1=CN(CCN1C(=O)C(F)(F)F)C=O
InChIInChI=1S/C12H16F3N3O3/c1-11(2,3)16-9(20)8-6-17(7-19)4-5-18(8)10(21)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,16,20)
InChIKeyLHDAJSPVLVQWPR-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.60
Rot. Bonds2

About 4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide

4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide (PubChem CID 54033282) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is N-tert-butyl-1-formyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydropyrazine-5-carboxamide.

Molecular Properties

Compound Name4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide
PubChem CID54033282
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC NameN-tert-butyl-1-formyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydropyrazine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1=CN(CCN1C(=O)C(F)(F)F)C=O
InChIInChI=1S/C12H16F3N3O3/c1-11(2,3)16-9(20)8-6-17(7-19)4-5-18(8)10(21)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,16,20)
InChIKeyLHDAJSPVLVQWPR-UHFFFAOYSA-N
XLogP0.60
TPSA69.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity480

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide?
The IUPAC name of 4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide (CID 54033282) is N-tert-butyl-1-formyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydropyrazine-5-carboxamide.
What is the SMILES notation for 4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide?
The canonical SMILES for 4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide is CC(C)(C)NC(=O)C1=CN(CCN1C(=O)C(F)(F)F)C=O.
What is the InChIKey of 4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide?
The InChIKey is LHDAJSPVLVQWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-11(2,3)16-9(20)8-6-17(7-19)4-5-18(8)10(21)12(13,14)15/h6-7H,4-5H2,1-3H3,(H,16,20).
What are the key properties of 4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide?
4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide has a molecular weight of 307.27 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Formyl-1-trifluoroacetyl-1,4,5,6-tetrahydropyrazine-2-carboxylic acid tert-butylamide is sourced from PubChem (CID 54033282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).