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

C26H25BrClF2NO2 — CID 56678622

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(Br)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C26H24BrF2NO2.ClH/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;1H
InChIKeyFSTSRNNOGLSTCV-UHFFFAOYSA-N
MW536.84 g/mol
LogP6.38
Rot. Bonds6

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

3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride (PubChem CID 56678622) has the molecular formula C26H25BrClF2NO2 and a molecular weight of 536.84 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
PubChem CID56678622
Molecular FormulaC26H25BrClF2NO2
Molecular Weight536.84 g/mol
Exact Mass535.07
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(Br)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C26H24BrF2NO2.ClH/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;1H
InChIKeyFSTSRNNOGLSTCV-UHFFFAOYSA-N
XLogP6.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 56.38
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;hydrochloride?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride (CID 56678622) is 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride is COc1ccc(Br)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The InChIKey is FSTSRNNOGLSTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF2NO2.ClH/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;1H.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
3-[bis(4-fluorophenyl)methyl]-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride has a molecular weight of 536.84 g/mol, XLogP of 6.38, 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;hydrochloride is sourced from PubChem (CID 56678622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).