1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone

C17H18F3N5O — CID 109004921

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccccc1C(F)(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)13-4-1-2-5-14(13)23-12-15(26)24-8-10-25(11-9-24)16-21-6-3-7-22-16/h1-7,23H,8-12H2
InChIKeyJMKBYZIWFLOYMQ-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.26
Rot. Bonds4

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone (PubChem CID 109004921) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
PubChem CID109004921
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccccc1C(F)(F)F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)13-4-1-2-5-14(13)23-12-15(26)24-8-10-25(11-9-24)16-21-6-3-7-22-16/h1-7,23H,8-12H2
InChIKeyJMKBYZIWFLOYMQ-UHFFFAOYSA-N
XLogP2.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2,2,2-trifluoroethylamino)ethanone
CID 78915307
2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 55827480
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
1-piperidin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethanone
CID 115677839
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004830
4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
CID 2741588
1-(3-methylpiperidin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109006548
1-[4-[[methyl(pyridin-4-yl)amino]methyl]piperidin-1-yl]-2-[2-(trifluoromethyl)anilino]ethanone
CID 69430671
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-phenylacetamide
CID 9243504
2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004960
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone (CID 109004921) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone is O=C(CNc1ccccc1C(F)(F)F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone?
The InChIKey is JMKBYZIWFLOYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c18-17(19,20)13-4-1-2-5-14(13)23-12-15(26)24-8-10-25(11-9-24)16-21-6-3-7-22-16/h1-7,23H,8-12H2.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone has a molecular weight of 365.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 109004921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).