2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C17H15ClF4N4O — CID 91631571

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C17H15ClF4N4O/c18-12-2-1-3-13(19)11(12)8-16(27)26-6-4-25(5-7-26)15-9-14(17(20,21)22)23-10-24-15/h1-3,9-10H,4-8H2
InChIKeyRSLUZYYLEDREDK-UHFFFAOYSA-N
MW402.78 g/mol
LogP3.18
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 91631571) has the molecular formula C17H15ClF4N4O and a molecular weight of 402.78 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID91631571
Molecular FormulaC17H15ClF4N4O
Molecular Weight402.78 g/mol
Exact Mass402.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C17H15ClF4N4O/c18-12-2-1-3-13(19)11(12)8-16(27)26-6-4-25(5-7-26)15-9-14(17(20,21)22)23-10-24-15/h1-3,9-10H,4-8H2
InChIKeyRSLUZYYLEDREDK-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
2-(2-chloro-6-fluorophenyl)-1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]ethanone
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2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343900
(4-chlorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892346
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
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CID 122336789
(2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
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2-(2-chloro-6-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8779418
2-(2-chloro-6-fluorophenyl)-1-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344562
3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 91631506
2-(2-chloro-6-fluorophenyl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122350887
2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 91631571) is 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is RSLUZYYLEDREDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N4O/c18-12-2-1-3-13(19)11(12)8-16(27)26-6-4-25(5-7-26)15-9-14(17(20,21)22)23-10-24-15/h1-3,9-10H,4-8H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 402.78 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91631571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).