methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate

C18H17F3N4O3 — CID 67173834

IUPACmethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C18H17F3N4O3/c1-28-17(27)14-10-23-15(11-22-14)24-6-8-25(9-7-24)16(26)12-4-2-3-5-13(12)18(19,20)21/h2-5,10-11H,6-9H2,1H3
InChIKeyWYVAFAKXQLBOFY-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.24
Rot. Bonds3

About methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 67173834) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID67173834
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Namemethyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C18H17F3N4O3/c1-28-17(27)14-10-23-15(11-22-14)24-6-8-25(9-7-24)16(26)12-4-2-3-5-13(12)18(19,20)21/h2-5,10-11H,6-9H2,1H3
InChIKeyWYVAFAKXQLBOFY-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate (CID 67173834) is methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1.
What is the InChIKey of methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is WYVAFAKXQLBOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-28-17(27)14-10-23-15(11-22-14)24-6-8-25(9-7-24)16(26)12-4-2-3-5-13(12)18(19,20)21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 394.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 67173834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).