1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride

C25H24ClF2NO — CID 56671761

IUPAC1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride
SMILESCl.O=C1CCN(Cc2ccccc2)CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23F2NO.ClH/c26-21-10-6-19(7-11-21)25(20-8-12-22(27)13-9-20)23-17-28(15-14-24(23)29)16-18-4-2-1-3-5-18;/h1-13,23,25H,14-17H2;1H
InChIKeyHEWDQWZDJVDLFF-UHFFFAOYSA-N
MW427.92 g/mol
LogP5.61
Rot. Bonds5

About 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride

1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride (PubChem CID 56671761) has the molecular formula C25H24ClF2NO and a molecular weight of 427.92 g/mol. Its IUPAC name is 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride
PubChem CID56671761
Molecular FormulaC25H24ClF2NO
Molecular Weight427.92 g/mol
Exact Mass427.15
IUPAC Name1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride
SMILESCl.O=C1CCN(Cc2ccccc2)CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23F2NO.ClH/c26-21-10-6-19(7-11-21)25(20-8-12-22(27)13-9-20)23-17-28(15-14-24(23)29)16-18-4-2-1-3-5-18;/h1-13,23,25H,14-17H2;1H
InChIKeyHEWDQWZDJVDLFF-UHFFFAOYSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.92
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride (CID 56671761) is 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride is Cl.O=C1CCN(Cc2ccccc2)CC1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride?
The InChIKey is HEWDQWZDJVDLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO.ClH/c26-21-10-6-19(7-11-21)25(20-8-12-22(27)13-9-20)23-17-28(15-14-24(23)29)16-18-4-2-1-3-5-18;/h1-13,23,25H,14-17H2;1H.
What are the key properties of 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride?
1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride has a molecular weight of 427.92 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56671761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).