2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C13H18F3N5O — CID 171648269

IUPAC2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H18F3N5O/c1-19(2)9-11(22)20-3-5-21(6-4-20)12-17-7-10(8-18-12)13(14,15)16/h7-8H,3-6,9H2,1-2H3
InChIKeyRKVGGVWUPYEOBK-UHFFFAOYSA-N
MW317.31 g/mol
LogP0.71
Rot. Bonds3

About 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 171648269) has the molecular formula C13H18F3N5O and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID171648269
Molecular FormulaC13H18F3N5O
Molecular Weight317.31 g/mol
Exact Mass317.15
IUPAC Name2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H18F3N5O/c1-19(2)9-11(22)20-3-5-21(6-4-20)12-17-7-10(8-18-12)13(14,15)16/h7-8H,3-6,9H2,1-2H3
InChIKeyRKVGGVWUPYEOBK-UHFFFAOYSA-N
XLogP0.71
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 171648269) is 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CN(C)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is RKVGGVWUPYEOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-19(2)9-11(22)20-3-5-21(6-4-20)12-17-7-10(8-18-12)13(14,15)16/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 317.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 171648269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).