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

C28H31FN4O — CID 20506271

IUPAC3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(Cc2ccccc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O/c29-24-13-11-22(12-14-24)25-8-2-1-7-23(25)21-32-19-17-31(18-20-32)15-5-6-16-33-27-10-4-3-9-26(27)30-28(33)34/h1-4,7-14H,5-6,15-21H2,(H,30,34)
InChIKeyZYZANZLSBPCJKI-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.73
Rot. Bonds8

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

3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one (PubChem CID 20506271) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one
PubChem CID20506271
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCN1CCN(Cc2ccccc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O/c29-24-13-11-22(12-14-24)25-8-2-1-7-23(25)21-32-19-17-31(18-20-32)15-5-6-16-33-27-10-4-3-9-26(27)30-28(33)34/h1-4,7-14H,5-6,15-21H2,(H,30,34)
InChIKeyZYZANZLSBPCJKI-UHFFFAOYSA-N
XLogP4.73
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one (CID 20506271) is 3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCN1CCN(Cc2ccccc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one?
The InChIKey is ZYZANZLSBPCJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c29-24-13-11-22(12-14-24)25-8-2-1-7-23(25)21-32-19-17-31(18-20-32)15-5-6-16-33-27-10-4-3-9-26(27)30-28(33)34/h1-4,7-14H,5-6,15-21H2,(H,30,34).
What are the key properties of 3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one?
3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one has a molecular weight of 458.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]butyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 20506271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).