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

C26H26ClF2NO2 — CID 56661420

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1.Cl
InChIInChI=1S/C26H25F2NO2.ClH/c1-31-23-12-2-18(3-13-23)16-29-15-14-25(30)24(17-29)26(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20;/h2-13,24,26H,14-17H2,1H3;1H
InChIKeyLLNGJYBSTGMUCU-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.62
Rot. Bonds6

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

3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride (PubChem CID 56661420) has the molecular formula C26H26ClF2NO2 and a molecular weight of 457.95 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
PubChem CID56661420
Molecular FormulaC26H26ClF2NO2
Molecular Weight457.95 g/mol
Exact Mass457.16
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1.Cl
InChIInChI=1S/C26H25F2NO2.ClH/c1-31-23-12-2-18(3-13-23)16-29-15-14-25(30)24(17-29)26(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20;/h2-13,24,26H,14-17H2,1H3;1H
InChIKeyLLNGJYBSTGMUCU-UHFFFAOYSA-N
XLogP5.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.62
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-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride (CID 56661420) is 3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride is COc1ccc(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1.Cl.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The InChIKey is LLNGJYBSTGMUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO2.ClH/c1-31-23-12-2-18(3-13-23)16-29-15-14-25(30)24(17-29)26(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20;/h2-13,24,26H,14-17H2,1H3;1H.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
3-[bis(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride has a molecular weight of 457.95 g/mol, XLogP of 5.62, 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-[(4-methoxyphenyl)methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56661420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).