3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride

C26H23ClF5NO — CID 56661422

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride
SMILESCl.O=C1CCN(Cc2ccccc2C(F)(F)F)CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H22F5NO.ClH/c27-20-9-5-17(6-10-20)25(18-7-11-21(28)12-8-18)22-16-32(14-13-24(22)33)15-19-3-1-2-4-23(19)26(29,30)31;/h1-12,22,25H,13-16H2;1H
InChIKeyFCWWXSIWMSLWGM-UHFFFAOYSA-N
MW495.92 g/mol
LogP6.63
Rot. Bonds5

About 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride

3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride (PubChem CID 56661422) has the molecular formula C26H23ClF5NO and a molecular weight of 495.92 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride
PubChem CID56661422
Molecular FormulaC26H23ClF5NO
Molecular Weight495.92 g/mol
Exact Mass495.14
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride
SMILESCl.O=C1CCN(Cc2ccccc2C(F)(F)F)CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H22F5NO.ClH/c27-20-9-5-17(6-10-20)25(18-7-11-21(28)12-8-18)22-16-32(14-13-24(22)33)15-19-3-1-2-4-23(19)26(29,30)31;/h1-12,22,25H,13-16H2;1H
InChIKeyFCWWXSIWMSLWGM-UHFFFAOYSA-N
XLogP6.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.92
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride (CID 56661422) is 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride is Cl.O=C1CCN(Cc2ccccc2C(F)(F)F)CC1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride?
The InChIKey is FCWWXSIWMSLWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5NO.ClH/c27-20-9-5-17(6-10-20)25(18-7-11-21(28)12-8-18)22-16-32(14-13-24(22)33)15-19-3-1-2-4-23(19)26(29,30)31;/h1-12,22,25H,13-16H2;1H.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride?
3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride has a molecular weight of 495.92 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56661422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).