1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione

C28H27F3N2O2 — CID 58156443

IUPAC1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H27F3N2O2/c29-28(30,31)25-9-5-4-8-24(25)20-32-16-18-33(19-17-32)27(35)15-14-26(34)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-13H,14-20H2
InChIKeyKCAUUOUAGKAAKN-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.68
Rot. Bonds7

About 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione

1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 58156443) has the molecular formula C28H27F3N2O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione
PubChem CID58156443
Molecular FormulaC28H27F3N2O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H27F3N2O2/c29-28(30,31)25-9-5-4-8-24(25)20-32-16-18-33(19-17-32)27(35)15-14-26(34)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-13H,14-20H2
InChIKeyKCAUUOUAGKAAKN-UHFFFAOYSA-N
XLogP5.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(4-ethylpiperazin-1-yl)-4-(4-phenylphenyl)butane-1,4-dione
CID 71102379
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 47004901
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 126476503
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366
pyrrolidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 134058330
2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 19004319
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-phenylphenyl)butane-1,4-dione
CID 119411621
2-[4-(4-oxo-4-phenylbutanoyl)piperazin-1-yl]-N-phenylacetamide
CID 34435067
1-butan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17369798
1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545552

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione (CID 58156443) is 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is KCAUUOUAGKAAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O2/c29-28(30,31)25-9-5-4-8-24(25)20-32-16-18-33(19-17-32)27(35)15-14-26(34)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-13H,14-20H2.
What are the key properties of 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione?
1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 480.53 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 58156443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).