3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one

C28H28F3N3O — CID 67474892

IUPAC3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(F)cc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H28F3N3O/c29-21-7-3-19(4-8-21)25(20-5-9-22(30)10-6-20)2-1-15-33-16-13-24(14-17-33)34-27-18-23(31)11-12-26(27)32-28(34)35/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)
InChIKeyMALFJIZLLFCCCN-UHFFFAOYSA-N
MW479.55 g/mol
LogP6.00
Rot. Bonds7

About 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one

3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one (PubChem CID 67474892) has the molecular formula C28H28F3N3O and a molecular weight of 479.55 g/mol. Its IUPAC name is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one
PubChem CID67474892
Molecular FormulaC28H28F3N3O
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(F)cc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H28F3N3O/c29-21-7-3-19(4-8-21)25(20-5-9-22(30)10-6-20)2-1-15-33-16-13-24(14-17-33)34-27-18-23(31)11-12-26(27)32-28(34)35/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)
InChIKeyMALFJIZLLFCCCN-UHFFFAOYSA-N
XLogP6.00
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one (CID 67474892) is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one is O=c1[nH]c2ccc(F)cc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one?
The InChIKey is MALFJIZLLFCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O/c29-21-7-3-19(4-8-21)25(20-5-9-22(30)10-6-20)2-1-15-33-16-13-24(14-17-33)34-27-18-23(31)11-12-26(27)32-28(34)35/h3-12,18,24-25H,1-2,13-17H2,(H,32,35).
What are the key properties of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one?
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one has a molecular weight of 479.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one is sourced from PubChem (CID 67474892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).