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

C17H18F6N6O2 — CID 87134000

IUPAC[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCn1nc(C(F)(F)F)cc1C(=O)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1
InChIInChI=1S/C17H18F6N6O2/c1-2-29-11(7-12(26-29)17(21,22)23)15(30)28-5-3-27(4-6-28)13-8-14(25-10-24-13)31-9-16(18,19)20/h7-8,10H,2-6,9H2,1H3
InChIKeyYTWXUJMKPGRUFF-UHFFFAOYSA-N
MW452.36 g/mol
LogP2.62
Rot. Bonds5

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

[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 87134000) has the molecular formula C17H18F6N6O2 and a molecular weight of 452.36 g/mol. Its IUPAC name is [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID87134000
Molecular FormulaC17H18F6N6O2
Molecular Weight452.36 g/mol
Exact Mass452.14
IUPAC Name[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCn1nc(C(F)(F)F)cc1C(=O)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1
InChIInChI=1S/C17H18F6N6O2/c1-2-29-11(7-12(26-29)17(21,22)23)15(30)28-5-3-27(4-6-28)13-8-14(25-10-24-13)31-9-16(18,19)20/h7-8,10H,2-6,9H2,1H3
InChIKeyYTWXUJMKPGRUFF-UHFFFAOYSA-N
XLogP2.62
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 87134000) is [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is CCn1nc(C(F)(F)F)cc1C(=O)N1CCN(c2cc(OCC(F)(F)F)ncn2)CC1.
What is the InChIKey of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is YTWXUJMKPGRUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N6O2/c1-2-29-11(7-12(26-29)17(21,22)23)15(30)28-5-3-27(4-6-28)13-8-14(25-10-24-13)31-9-16(18,19)20/h7-8,10H,2-6,9H2,1H3.
What are the key properties of [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 452.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 87134000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).