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

C27H28F3N5O2 — CID 11756098

IUPAC4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H28F3N5O2/c1-2-3-5-23-17-35(22-6-4-7-25(12-22)37-27(28,29)30)26(36)18-33(23)16-24-14-32-19-34(24)15-21-10-8-20(13-31)9-11-21/h4,6-12,14,19,23H,2-3,5,15-18H2,1H3/t23-/m0/s1
InChIKeyVSMQDFPGHHELTG-QHCPKHFHSA-N
MW511.55 g/mol
LogP5.11
Rot. Bonds9

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

4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11756098) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11756098
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H28F3N5O2/c1-2-3-5-23-17-35(22-6-4-7-25(12-22)37-27(28,29)30)26(36)18-33(23)16-24-14-32-19-34(24)15-21-10-8-20(13-31)9-11-21/h4,6-12,14,19,23H,2-3,5,15-18H2,1H3/t23-/m0/s1
InChIKeyVSMQDFPGHHELTG-QHCPKHFHSA-N
XLogP5.11
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11756098) is 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-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]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is CCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is VSMQDFPGHHELTG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-2-3-5-23-17-35(22-6-4-7-25(12-22)37-27(28,29)30)26(36)18-33(23)16-24-14-32-19-34(24)15-21-10-8-20(13-31)9-11-21/h4,6-12,14,19,23H,2-3,5,15-18H2,1H3/t23-/m0/s1.
What are the key properties of 4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 511.55 g/mol, XLogP of 5.11, 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]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11756098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).