1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C22H23F3N6O2 — CID 59564421

IUPAC1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1ncc(-c2ccccc2N2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)cn1
InChIInChI=1S/C22H23F3N6O2/c1-15-11-19(22(23,24)25)28-31(15)14-20(32)30-9-7-29(8-10-30)18-6-4-3-5-17(18)16-12-26-21(33-2)27-13-16/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyNGXVSGSRPMMGDI-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.02
Rot. Bonds5

About 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 59564421) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID59564421
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1ncc(-c2ccccc2N2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)cn1
InChIInChI=1S/C22H23F3N6O2/c1-15-11-19(22(23,24)25)28-31(15)14-20(32)30-9-7-29(8-10-30)18-6-4-3-5-17(18)16-12-26-21(33-2)27-13-16/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyNGXVSGSRPMMGDI-UHFFFAOYSA-N
XLogP3.02
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 59564421) is 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1ncc(-c2ccccc2N2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)cn1.
What is the InChIKey of 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is NGXVSGSRPMMGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-15-11-19(22(23,24)25)28-31(15)14-20(32)30-9-7-29(8-10-30)18-6-4-3-5-17(18)16-12-26-21(33-2)27-13-16/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 460.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 59564421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).