3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C19H23F6N5O5 — CID 154885356

IUPAC3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(C)c(N2CCN(Cc3cc(C)on3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.2C2HF3O2/c1-11-9-16-13(3)15(17-11)20-6-4-19(5-7-20)10-14-8-12(2)21-18-14;2*3-2(4,5)1(6)7/h8-9H,4-7,10H2,1-3H3;2*(H,6,7)
InChIKeyGTNXEQMGGFOIAL-UHFFFAOYSA-N
MW515.41 g/mol
LogP2.98
Rot. Bonds3

About 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885356) has the molecular formula C19H23F6N5O5 and a molecular weight of 515.41 g/mol. Its IUPAC name is 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885356
Molecular FormulaC19H23F6N5O5
Molecular Weight515.41 g/mol
Exact Mass515.16
IUPAC Name3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(C)c(N2CCN(Cc3cc(C)on3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.2C2HF3O2/c1-11-9-16-13(3)15(17-11)20-6-4-19(5-7-20)10-14-8-12(2)21-18-14;2*3-2(4,5)1(6)7/h8-9H,4-7,10H2,1-3H3;2*(H,6,7)
InChIKeyGTNXEQMGGFOIAL-UHFFFAOYSA-N
XLogP2.98
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 154885356) is 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(C)c(N2CCN(Cc3cc(C)on3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GTNXEQMGGFOIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.2C2HF3O2/c1-11-9-16-13(3)15(17-11)20-6-4-19(5-7-20)10-14-8-12(2)21-18-14;2*3-2(4,5)1(6)7/h8-9H,4-7,10H2,1-3H3;2*(H,6,7).
What are the key properties of 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 515.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).