tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate

C20H22F4N4O2 — CID 68737982

IUPACtert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccnc2-c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C20H22F4N4O2/c1-19(2,3)30-18(29)28-11-9-27(10-12-28)17-16(25-7-8-26-17)13-5-4-6-14(15(13)21)20(22,23)24/h4-8H,9-12H2,1-3H3
InChIKeyDSWNCXWRBDDZEO-UHFFFAOYSA-N
MW426.41 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 68737982) has the molecular formula C20H22F4N4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID68737982
Molecular FormulaC20H22F4N4O2
Molecular Weight426.41 g/mol
Exact Mass426.17
IUPAC Nametert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccnc2-c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C20H22F4N4O2/c1-19(2,3)30-18(29)28-11-9-27(10-12-28)17-16(25-7-8-26-17)13-5-4-6-14(15(13)21)20(22,23)24/h4-8H,9-12H2,1-3H3
InChIKeyDSWNCXWRBDDZEO-UHFFFAOYSA-N
XLogP4.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59800083
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine
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CID 102541732
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213
tert-butyl 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate (CID 68737982) is tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccnc2-c2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is DSWNCXWRBDDZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O2/c1-19(2,3)30-18(29)28-11-9-27(10-12-28)17-16(25-7-8-26-17)13-5-4-6-14(15(13)21)20(22,23)24/h4-8H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 426.41 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68737982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).