1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C21H30ClF3N4O — CID 57442914

IUPAC1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H30ClF3N4O/c1-3-16(2)27-10-12-29(13-11-27)20(30)15-26-6-8-28(9-7-26)17-4-5-19(22)18(14-17)21(23,24)25/h4-5,14,16H,3,6-13,15H2,1-2H3
InChIKeyMDLMGZKZESRHHF-UHFFFAOYSA-N
MW446.95 g/mol
LogP3.42
Rot. Bonds5

About 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 57442914) has the molecular formula C21H30ClF3N4O and a molecular weight of 446.95 g/mol. Its IUPAC name is 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID57442914
Molecular FormulaC21H30ClF3N4O
Molecular Weight446.95 g/mol
Exact Mass446.21
IUPAC Name1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H30ClF3N4O/c1-3-16(2)27-10-12-29(13-11-27)20(30)15-26-6-8-28(9-7-26)17-4-5-19(22)18(14-17)21(23,24)25/h4-5,14,16H,3,6-13,15H2,1-2H3
InChIKeyMDLMGZKZESRHHF-UHFFFAOYSA-N
XLogP3.42
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone
CID 57442936
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113080051
2-[4-[4-acetyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-hexan-2-ylpiperazin-1-yl)ethanone
CID 143404029
2-[4-(4-bromophenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 143404087
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 57442577
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethanone
CID 57442920
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-(4-ethylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442902
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine
CID 71090672
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690878
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 57442914) is 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CCC(C)N1CCN(C(=O)CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is MDLMGZKZESRHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF3N4O/c1-3-16(2)27-10-12-29(13-11-27)20(30)15-26-6-8-28(9-7-26)17-4-5-19(22)18(14-17)21(23,24)25/h4-5,14,16H,3,6-13,15H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 446.95 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 57442914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).