2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C23H31F3N4O2 — CID 57442657

IUPAC2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESCC(=O)c1ccc(N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N4O2/c1-17(31)18-5-6-21(20(15-18)23(24,25)26)29-9-7-27(8-10-29)16-22(32)30-13-11-28(12-14-30)19-3-2-4-19/h5-6,15,19H,2-4,7-14,16H2,1H3
InChIKeyBRXDCTBXCFFTBN-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57442657) has the molecular formula C23H31F3N4O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57442657
Molecular FormulaC23H31F3N4O2
Molecular Weight452.52 g/mol
Exact Mass452.24
IUPAC Name2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESCC(=O)c1ccc(N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N4O2/c1-17(31)18-5-6-21(20(15-18)23(24,25)26)29-9-7-27(8-10-29)16-22(32)30-13-11-28(12-14-30)19-3-2-4-19/h5-6,15,19H,2-4,7-14,16H2,1H3
InChIKeyBRXDCTBXCFFTBN-UHFFFAOYSA-N
XLogP2.73
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442402
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442446
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 57442744
1-(4-cyclopentylpiperazin-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 57442352
2-(4-cyclohexylpiperazin-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 134483239
1-(4-acetylphenyl)-4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
CID 57442579
2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442566
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethanone
CID 57442804
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 57442462
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-ethylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 57442752
1-[4-[4-ethyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 70672221
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57442657) is 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is CC(=O)c1ccc(N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is BRXDCTBXCFFTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O2/c1-17(31)18-5-6-21(20(15-18)23(24,25)26)29-9-7-27(8-10-29)16-22(32)30-13-11-28(12-14-30)19-3-2-4-19/h5-6,15,19H,2-4,7-14,16H2,1H3.
What are the key properties of 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 452.52 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).