2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

C22H26F3N5O — CID 10048492

IUPAC2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCN(c2cnccn2)CC1)N1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3N5O/c23-22(24,25)19-3-1-2-18(14-19)17-4-8-30(9-5-17)21(31)16-28-10-12-29(13-11-28)20-15-26-6-7-27-20/h1-3,6-7,14-15,17H,4-5,8-13,16H2
InChIKeyDQNCVJVQMITHBE-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.02
Rot. Bonds4

About 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (PubChem CID 10048492) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
PubChem CID10048492
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCN(c2cnccn2)CC1)N1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3N5O/c23-22(24,25)19-3-1-2-18(14-19)17-4-8-30(9-5-17)21(31)16-28-10-12-29(13-11-28)20-15-26-6-7-27-20/h1-3,6-7,14-15,17H,4-5,8-13,16H2
InChIKeyDQNCVJVQMITHBE-UHFFFAOYSA-N
XLogP3.02
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (CID 10048492) is 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is O=C(CN1CCN(c2cnccn2)CC1)N1CCC(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The InChIKey is DQNCVJVQMITHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c23-22(24,25)19-3-1-2-18(14-19)17-4-8-30(9-5-17)21(31)16-28-10-12-29(13-11-28)20-15-26-6-7-27-20/h1-3,6-7,14-15,17H,4-5,8-13,16H2.
What are the key properties of 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone has a molecular weight of 433.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 10048492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).