[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C16H16F6N6O2 — CID 56652419

IUPAC[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C16H16F6N6O2/c1-26-11(16(20,21)22)6-10(25-26)14(29)28-4-2-27(3-5-28)12-7-13(24-9-23-12)30-8-15(17,18)19/h6-7,9H,2-5,8H2,1H3
InChIKeyZYNNGWBIWUEYLV-UHFFFAOYSA-N
MW438.33 g/mol
LogP2.13
Rot. Bonds4

About [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 56652419) has the molecular formula C16H16F6N6O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID56652419
Molecular FormulaC16H16F6N6O2
Molecular Weight438.33 g/mol
Exact Mass438.12
IUPAC Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C16H16F6N6O2/c1-26-11(16(20,21)22)6-10(25-26)14(29)28-4-2-27(3-5-28)12-7-13(24-9-23-12)30-8-15(17,18)19/h6-7,9H,2-5,8H2,1H3
InChIKeyZYNNGWBIWUEYLV-UHFFFAOYSA-N
XLogP2.13
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)(4-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 91817847
[4-[6-(2-Methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 56651719
[4-[6-(2-Methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 56652073
[4-(6-Cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 56654489
[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 66747843
[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 66748240
[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 66748270
[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 87133855
[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 87134000
2-[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 89611702
1-[4-[6-(2-Methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 89611741
2-[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]-4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 89611763

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 56652419) is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is Cn1nc(C(=O)N2CCN(c3cc(OCC(F)(F)F)ncn3)CC2)cc1C(F)(F)F.
What is the InChIKey of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is ZYNNGWBIWUEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N6O2/c1-26-11(16(20,21)22)6-10(25-26)14(29)28-4-2-27(3-5-28)12-7-13(24-9-23-12)30-8-15(17,18)19/h6-7,9H,2-5,8H2,1H3.
What are the key properties of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 438.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 56652419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).