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

C26H25ClF3NO2 — CID 56671912

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(F)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C26H24F3NO2.ClH/c1-32-25-11-10-22(29)14-19(25)15-30-13-12-24(31)23(16-30)26(17-2-6-20(27)7-3-17)18-4-8-21(28)9-5-18;/h2-11,14,23,26H,12-13,15-16H2,1H3;1H
InChIKeySJWHUSWHLIZVPV-UHFFFAOYSA-N
MW475.94 g/mol
LogP5.76
Rot. Bonds6

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

3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride (PubChem CID 56671912) has the molecular formula C26H25ClF3NO2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
PubChem CID56671912
Molecular FormulaC26H25ClF3NO2
Molecular Weight475.94 g/mol
Exact Mass475.15
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(F)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C26H24F3NO2.ClH/c1-32-25-11-10-22(29)14-19(25)15-30-13-12-24(31)23(16-30)26(17-2-6-20(27)7-3-17)18-4-8-21(28)9-5-18;/h2-11,14,23,26H,12-13,15-16H2,1H3;1H
InChIKeySJWHUSWHLIZVPV-UHFFFAOYSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 55.76
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-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride (CID 56671912) is 3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride is COc1ccc(F)cc1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The InChIKey is SJWHUSWHLIZVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO2.ClH/c1-32-25-11-10-22(29)14-19(25)15-30-13-12-24(31)23(16-30)26(17-2-6-20(27)7-3-17)18-4-8-21(28)9-5-18;/h2-11,14,23,26H,12-13,15-16H2,1H3;1H.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride?
3-[bis(4-fluorophenyl)methyl]-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride has a molecular weight of 475.94 g/mol, XLogP of 5.76, 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-fluoro-2-methoxyphenyl)methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56671912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).