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

C21H23F3N4O — CID 23369458

IUPAC3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N4O/c22-21(23,24)16-5-3-6-17(15-16)27-13-11-26(12-14-27)9-4-10-28-19-8-2-1-7-18(19)25-20(28)29/h1-3,5-8,15H,4,9-14H2,(H,25,29)
InChIKeyMECZCZKOAPVWBE-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.56
Rot. Bonds5

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

3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 23369458) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
PubChem CID23369458
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N4O/c22-21(23,24)16-5-3-6-17(15-16)27-13-11-26(12-14-27)9-4-10-28-19-8-2-1-7-18(19)25-20(28)29/h1-3,5-8,15H,4,9-14H2,(H,25,29)
InChIKeyMECZCZKOAPVWBE-UHFFFAOYSA-N
XLogP3.56
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (CID 23369458) is 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The InChIKey is MECZCZKOAPVWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c22-21(23,24)16-5-3-6-17(15-16)27-13-11-26(12-14-27)9-4-10-28-19-8-2-1-7-18(19)25-20(28)29/h1-3,5-8,15H,4,9-14H2,(H,25,29).
What are the key properties of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 404.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 23369458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).