4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile

C28H30F3N5O2 — CID 101132177

IUPAC4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cnc(C)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C28H30F3N5O2/c1-3-4-6-24-18-36(23-7-5-8-26(13-23)38-28(29,30)31)27(37)19-34(24)17-25-15-33-20(2)35(25)16-22-11-9-21(14-32)10-12-22/h5,7-13,15,24H,3-4,6,16-19H2,1-2H3/t24-/m0/s1
InChIKeyFPZJVVRXGVDLQP-DEOSSOPVSA-N
MW525.58 g/mol
LogP5.42
Rot. Bonds9

About 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile

4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile (PubChem CID 101132177) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
PubChem CID101132177
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cnc(C)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C28H30F3N5O2/c1-3-4-6-24-18-36(23-7-5-8-26(13-23)38-28(29,30)31)27(37)19-34(24)17-25-15-33-20(2)35(25)16-22-11-9-21(14-32)10-12-22/h5,7-13,15,24H,3-4,6,16-19H2,1-2H3/t24-/m0/s1
InChIKeyFPZJVVRXGVDLQP-DEOSSOPVSA-N
XLogP5.42
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 167312183
4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-propylimidazol-1-yl]methyl]benzonitrile
CID 11613723
4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 66688387
4-[[2-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142628007
4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904
[2-(trifluoromethoxy)phenyl] 4-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]piperazine-1-carboxylate
CID 102463599
4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile
CID 173110381
4-[1-[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]ethyl]benzonitrile
CID 11598928
4-[[5-(2-aminoethyl)-2-methylimidazol-1-yl]methyl]benzonitrile
CID 157179855
4-[[4-[[(2S)-4-[3-ethyl-5-(fluoromethyl)phenyl]-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-2-methyl-1,2-dihydroimidazol-3-yl]methyl]benzonitrile
CID 142028825
4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile
CID 68667310
4-[[4-[(2S)-4-(3-chlorophenyl)-2-(2-methylsulfinylethyl)-5-oxopiperazin-1-yl]-3-pyridinyl]methyl]benzonitrile
CID 70231100

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile (CID 101132177) is 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile is CCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cnc(C)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
The InChIKey is FPZJVVRXGVDLQP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-3-4-6-24-18-36(23-7-5-8-26(13-23)38-28(29,30)31)27(37)19-34(24)17-25-15-33-20(2)35(25)16-22-11-9-21(14-32)10-12-22/h5,7-13,15,24H,3-4,6,16-19H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile has a molecular weight of 525.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 101132177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).