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

C32H38FN3O — CID 166163733

IUPAC1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
SMILESO=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCc2ccccc2F)CC1
InChIInChI=1S/C32H38FN3O/c33-29-17-5-4-15-27(29)16-9-10-22-34-24-20-28(21-25-34)36-31-19-7-6-18-30(31)35(32(36)37)23-11-8-14-26-12-2-1-3-13-26/h1-7,12-13,15,17-19,28H,8-11,14,16,20-25H2
InChIKeyPXLPOYDZSLUSHP-UHFFFAOYSA-N
MW499.67 g/mol
LogP6.62
Rot. Bonds11

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

1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one (PubChem CID 166163733) has the molecular formula C32H38FN3O and a molecular weight of 499.67 g/mol. Its IUPAC name is 1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
PubChem CID166163733
Molecular FormulaC32H38FN3O
Molecular Weight499.67 g/mol
Exact Mass499.30
IUPAC Name1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
SMILESO=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCc2ccccc2F)CC1
InChIInChI=1S/C32H38FN3O/c33-29-17-5-4-15-27(29)16-9-10-22-34-24-20-28(21-25-34)36-31-19-7-6-18-30(31)35(32(36)37)23-11-8-14-26-12-2-1-3-13-26/h1-7,12-13,15,17-19,28H,8-11,14,16,20-25H2
InChIKeyPXLPOYDZSLUSHP-UHFFFAOYSA-N
XLogP6.62
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 56.62
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-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
The IUPAC name of 1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one (CID 166163733) is 1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one is O=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCc2ccccc2F)CC1.
What is the InChIKey of 1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
The InChIKey is PXLPOYDZSLUSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O/c33-29-17-5-4-15-27(29)16-9-10-22-34-24-20-28(21-25-34)36-31-19-7-6-18-30(31)35(32(36)37)23-11-8-14-26-12-2-1-3-13-26/h1-7,12-13,15,17-19,28H,8-11,14,16,20-25H2.
What are the key properties of 1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one has a molecular weight of 499.67 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-fluorophenyl)butyl]piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one is sourced from PubChem (CID 166163733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).