3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one

C26H24BrF2NO2 — CID 56662745

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one
SMILESCOc1ccc(Br)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C26H24BrF2NO2/c1-32-25-11-6-20(27)14-19(25)15-30-13-12-24(31)23(16-30)26(17-2-7-21(28)8-3-17)18-4-9-22(29)10-5-18/h2-11,14,23,26H,12-13,15-16H2,1H3
InChIKeyHLBVBGPVIQZGOD-UHFFFAOYSA-N
MW500.38 g/mol
LogP5.96
Rot. Bonds6

About 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one

3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one (PubChem CID 56662745) has the molecular formula C26H24BrF2NO2 and a molecular weight of 500.38 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one
PubChem CID56662745
Molecular FormulaC26H24BrF2NO2
Molecular Weight500.38 g/mol
Exact Mass499.10
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one
SMILESCOc1ccc(Br)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C26H24BrF2NO2/c1-32-25-11-6-20(27)14-19(25)15-30-13-12-24(31)23(16-30)26(17-2-7-21(28)8-3-17)18-4-9-22(29)10-5-18/h2-11,14,23,26H,12-13,15-16H2,1H3
InChIKeyHLBVBGPVIQZGOD-UHFFFAOYSA-N
XLogP5.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one (CID 56662745) is 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one is COc1ccc(Br)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one?
The InChIKey is HLBVBGPVIQZGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF2NO2/c1-32-25-11-6-20(27)14-19(25)15-30-13-12-24(31)23(16-30)26(17-2-7-21(28)8-3-17)18-4-9-22(29)10-5-18/h2-11,14,23,26H,12-13,15-16H2,1H3.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one?
3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one has a molecular weight of 500.38 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one is sourced from PubChem (CID 56662745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).