2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H24F3N5O — CID 55827480

IUPAC2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN(Cc1ccccc1C(F)(F)F)C1CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)18-5-2-1-4-16(18)14-29(17-6-7-17)15-19(30)27-10-12-28(13-11-27)20-25-8-3-9-26-20/h1-5,8-9,17H,6-7,10-15H2
InChIKeyBKXUNEUYGZISKB-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.81
Rot. Bonds6

About 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 55827480) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID55827480
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN(Cc1ccccc1C(F)(F)F)C1CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)18-5-2-1-4-16(18)14-29(17-6-7-17)15-19(30)27-10-12-28(13-11-27)20-25-8-3-9-26-20/h1-5,8-9,17H,6-7,10-15H2
InChIKeyBKXUNEUYGZISKB-UHFFFAOYSA-N
XLogP2.81
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91766622
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109004921
1-(4-methylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone
CID 171907358
2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17441254
2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9297873
4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
CID 2741588
3-[(2-fluorophenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 55568353
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78915307
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 87014243
1-(4-methylpiperazin-1-yl)-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-1-one
CID 99788111
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 35560039
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-N-phenylacetamide
CID 113167136

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 55827480) is 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CN(Cc1ccccc1C(F)(F)F)C1CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is BKXUNEUYGZISKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c22-21(23,24)18-5-2-1-4-16(18)14-29(17-6-7-17)15-19(30)27-10-12-28(13-11-27)20-25-8-3-9-26-20/h1-5,8-9,17H,6-7,10-15H2.
What are the key properties of 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 419.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55827480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).