3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one

C22H23F3N4O — CID 10223632

IUPAC3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C/C=C/CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)17-6-5-7-18(16-17)28-14-12-27(13-15-28)10-3-4-11-29-20-9-2-1-8-19(20)26-21(29)30/h1-9,16H,10-15H2,(H,26,30)/b4-3+
InChIKeyMGJDMFYLCNDUII-ONEGZZNKSA-N
MW416.45 g/mol
LogP3.73
Rot. Bonds5

About 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one

3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one (PubChem CID 10223632) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one
PubChem CID10223632
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C/C=C/CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)17-6-5-7-18(16-17)28-14-12-27(13-15-28)10-3-4-11-29-20-9-2-1-8-19(20)26-21(29)30/h1-9,16H,10-15H2,(H,26,30)/b4-3+
InChIKeyMGJDMFYLCNDUII-ONEGZZNKSA-N
XLogP3.73
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one (CID 10223632) is 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C/C=C/CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one?
The InChIKey is MGJDMFYLCNDUII-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H23F3N4O/c23-22(24,25)17-6-5-7-18(16-17)28-14-12-27(13-15-28)10-3-4-11-29-20-9-2-1-8-19(20)26-21(29)30/h1-9,16H,10-15H2,(H,26,30)/b4-3+.
What are the key properties of 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one?
3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one has a molecular weight of 416.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10223632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).