1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone

C22H27F3N6O2 — CID 35161586

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H27F3N6O2/c23-22(24,25)33-19-4-2-18(3-5-19)16-28-8-10-29(11-9-28)17-20(32)30-12-14-31(15-13-30)21-26-6-1-7-27-21/h1-7H,8-17H2
InChIKeySJQILOJEFRHJHO-UHFFFAOYSA-N
MW464.49 g/mol
LogP1.84
Rot. Bonds6

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 35161586) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID35161586
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H27F3N6O2/c23-22(24,25)33-19-4-2-18(3-5-19)16-28-8-10-29(11-9-28)17-20(32)30-12-14-31(15-13-30)21-26-6-1-7-27-21/h1-7H,8-17H2
InChIKeySJQILOJEFRHJHO-UHFFFAOYSA-N
XLogP1.84
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 34160717
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 55598245
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
quinolin-5-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 37358886
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
CID 42535196
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55598461
1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 47025565
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (CID 35161586) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is O=C(CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is SJQILOJEFRHJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c23-22(24,25)33-19-4-2-18(3-5-19)16-28-8-10-29(11-9-28)17-20(32)30-12-14-31(15-13-30)21-26-6-1-7-27-21/h1-7H,8-17H2.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 464.49 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 35161586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).