1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one

C32H37F2N3O — CID 165412805

IUPAC1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one
SMILESO=c1n(CCCCc2cccc(F)c2)c2ccccc2n1C1CCN(CCCCc2cccc(F)c2)CC1
InChIInChI=1S/C32H37F2N3O/c33-27-13-7-11-25(23-27)9-3-5-19-35-21-17-29(18-22-35)37-31-16-2-1-15-30(31)36(32(37)38)20-6-4-10-26-12-8-14-28(34)24-26/h1-2,7-8,11-16,23-24,29H,3-6,9-10,17-22H2
InChIKeyHKFWSOWZPUPCOX-UHFFFAOYSA-N
MW517.66 g/mol
LogP6.76
Rot. Bonds11

About 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one

1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 165412805) has the molecular formula C32H37F2N3O and a molecular weight of 517.66 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one
PubChem CID165412805
Molecular FormulaC32H37F2N3O
Molecular Weight517.66 g/mol
Exact Mass517.29
IUPAC Name1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one
SMILESO=c1n(CCCCc2cccc(F)c2)c2ccccc2n1C1CCN(CCCCc2cccc(F)c2)CC1
InChIInChI=1S/C32H37F2N3O/c33-27-13-7-11-25(23-27)9-3-5-19-35-21-17-29(18-22-35)37-31-16-2-1-15-30(31)36(32(37)38)20-6-4-10-26-12-8-14-28(34)24-26/h1-2,7-8,11-16,23-24,29H,3-6,9-10,17-22H2
InChIKeyHKFWSOWZPUPCOX-UHFFFAOYSA-N
XLogP6.76
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 56.76
H-Bond Donors ≤ 50
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 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one (CID 165412805) is 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one is O=c1n(CCCCc2cccc(F)c2)c2ccccc2n1C1CCN(CCCCc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one?
The InChIKey is HKFWSOWZPUPCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O/c33-27-13-7-11-25(23-27)9-3-5-19-35-21-17-29(18-22-35)37-31-16-2-1-15-30(31)36(32(37)38)20-6-4-10-26-12-8-14-28(34)24-26/h1-2,7-8,11-16,23-24,29H,3-6,9-10,17-22H2.
What are the key properties of 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one?
1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 517.66 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)butyl]-3-[1-[4-(3-fluorophenyl)butyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 165412805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).