4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one

C28H32F6N2O — CID 59966198

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
SMILESO=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C28H32F6N2O/c29-27(30,31)22-17-20(18-23(19-22)28(32,33)34)11-12-25(37)26(21-7-3-1-4-8-21)36-15-13-35(14-16-36)24-9-5-2-6-10-24/h1,3-4,7-8,17-19,24,26H,2,5-6,9-16H2
InChIKeyCQCKLGCJRGALFE-UHFFFAOYSA-N
MW526.57 g/mol
LogP6.92
Rot. Bonds7

About 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one

4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one (PubChem CID 59966198) has the molecular formula C28H32F6N2O and a molecular weight of 526.57 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
PubChem CID59966198
Molecular FormulaC28H32F6N2O
Molecular Weight526.57 g/mol
Exact Mass526.24
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
SMILESO=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C28H32F6N2O/c29-27(30,31)22-17-20(18-23(19-22)28(32,33)34)11-12-25(37)26(21-7-3-1-4-8-21)36-15-13-35(14-16-36)24-9-5-2-6-10-24/h1,3-4,7-8,17-19,24,26H,2,5-6,9-16H2
InChIKeyCQCKLGCJRGALFE-UHFFFAOYSA-N
XLogP6.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide
CID 20666481
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
CID 161237581
1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
CID 173316962
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
CID 173317368
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
CID 173317143
N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 59903091
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylacetamide
CID 22086498
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 22086523
2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide
CID 18342711
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclobutylpiperazin-1-yl)-N-methyl-2-phenylacetamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-N-methyl-2-phenylacetamide;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-N-methyl-2-phenylacetamide;2-(4-cyclohexylpiperazin-1-yl)-N-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-phenylacetamide;N-[2-(3,5-dimethylphenyl)ethyl]-N-methyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 161251156
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
CID 22086513
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
CID 22957278

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one (CID 59966198) is 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one is O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one?
The InChIKey is CQCKLGCJRGALFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O/c29-27(30,31)22-17-20(18-23(19-22)28(32,33)34)11-12-25(37)26(21-7-3-1-4-8-21)36-15-13-35(14-16-36)24-9-5-2-6-10-24/h1,3-4,7-8,17-19,24,26H,2,5-6,9-16H2.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one?
4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one has a molecular weight of 526.57 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one is sourced from PubChem (CID 59966198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).