4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

C22H22F3N3O — CID 56554166

IUPAC4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C(=O)N1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C22H22F3N3O/c1-21(2,17-6-4-3-5-7-17)20(29)28-12-10-27(11-13-28)18-9-8-16(15-26)19(14-18)22(23,24)25/h3-9,14H,10-13H2,1-2H3
InChIKeyAPPILJUHAOIEKG-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.20
Rot. Bonds3

About 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 56554166) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID56554166
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C(=O)N1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C22H22F3N3O/c1-21(2,17-6-4-3-5-7-17)20(29)28-12-10-27(11-13-28)18-9-8-16(15-26)19(14-18)22(23,24)25/h3-9,14H,10-13H2,1-2H3
InChIKeyAPPILJUHAOIEKG-UHFFFAOYSA-N
XLogP4.20
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 56554166) is 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C(=O)N1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is APPILJUHAOIEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-21(2,17-6-4-3-5-7-17)20(29)28-12-10-27(11-13-28)18-9-8-16(15-26)19(14-18)22(23,24)25/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 401.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56554166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).