2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C17H22F3N7O — CID 56510162

IUPAC2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C17H22F3N7O/c1-24(11-14-21-5-6-27(14)13-17(18,19)20)12-15(28)25-7-9-26(10-8-25)16-22-3-2-4-23-16/h2-6H,7-13H2,1H3
InChIKeyGDAVKSKWMOGSKC-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.02
Rot. Bonds6

About 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 56510162) has the molecular formula C17H22F3N7O and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID56510162
Molecular FormulaC17H22F3N7O
Molecular Weight397.41 g/mol
Exact Mass397.18
IUPAC Name2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C17H22F3N7O/c1-24(11-14-21-5-6-27(14)13-17(18,19)20)12-15(28)25-7-9-26(10-8-25)16-22-3-2-4-23-16/h2-6H,7-13H2,1H3
InChIKeyGDAVKSKWMOGSKC-UHFFFAOYSA-N
XLogP1.02
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 56510162) is 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CN(CC(=O)N1CCN(c2ncccn2)CC1)Cc1nccn1CC(F)(F)F.
What is the InChIKey of 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is GDAVKSKWMOGSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N7O/c1-24(11-14-21-5-6-27(14)13-17(18,19)20)12-15(28)25-7-9-26(10-8-25)16-22-3-2-4-23-16/h2-6H,7-13H2,1H3.
What are the key properties of 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 397.41 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 56510162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).