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

C27H29FN4O — CID 20506310

IUPAC3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCN(Cc2ccccc2-c2ccccc2F)CC1
InChIInChI=1S/C27H29FN4O/c28-24-11-4-3-10-23(24)22-9-2-1-8-21(22)20-31-18-16-30(17-19-31)14-7-15-32-26-13-6-5-12-25(26)29-27(32)33/h1-6,8-13H,7,14-20H2,(H,29,33)
InChIKeyYOLSVCBMQLQMTL-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.34
Rot. Bonds7

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

3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 20506310) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
PubChem CID20506310
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCN(Cc2ccccc2-c2ccccc2F)CC1
InChIInChI=1S/C27H29FN4O/c28-24-11-4-3-10-23(24)22-9-2-1-8-21(22)20-31-18-16-30(17-19-31)14-7-15-32-26-13-6-5-12-25(26)29-27(32)33/h1-6,8-13H,7,14-20H2,(H,29,33)
InChIKeyYOLSVCBMQLQMTL-UHFFFAOYSA-N
XLogP4.34
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one (CID 20506310) is 3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCN1CCN(Cc2ccccc2-c2ccccc2F)CC1.
What is the InChIKey of 3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
The InChIKey is YOLSVCBMQLQMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c28-24-11-4-3-10-23(24)22-9-2-1-8-21(22)20-31-18-16-30(17-19-31)14-7-15-32-26-13-6-5-12-25(26)29-27(32)33/h1-6,8-13H,7,14-20H2,(H,29,33).
What are the key properties of 3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one?
3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 444.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[2-(2-fluorophenyl)phenyl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 20506310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).