1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C21H20F3N5O — CID 122342077

IUPAC1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)17-5-3-4-16(12-17)13-20(30)29-10-8-28(9-11-29)19-14-18(25-15-26-19)27-6-1-2-7-27/h1-7,12,14-15H,8-11,13H2
InChIKeyAEHYWWMABXCINE-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.18
Rot. Bonds4

About 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 122342077) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID122342077
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)17-5-3-4-16(12-17)13-20(30)29-10-8-28(9-11-29)19-14-18(25-15-26-19)27-6-1-2-7-27/h1-7,12,14-15H,8-11,13H2
InChIKeyAEHYWWMABXCINE-UHFFFAOYSA-N
XLogP3.18
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71800021
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554
2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122341998
3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122342034
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91632710
1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122338832
1-[4-(2-methylphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 112766387
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909
2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122337223
1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134161428
[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 122341421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 122342077) is 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(c2cc(-n3cccc3)ncn2)CC1.
What is the InChIKey of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AEHYWWMABXCINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)17-5-3-4-16(12-17)13-20(30)29-10-8-28(9-11-29)19-14-18(25-15-26-19)27-6-1-2-7-27/h1-7,12,14-15H,8-11,13H2.
What are the key properties of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 415.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 122342077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).