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

C26H23ClF5NO — CID 56675184

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride
SMILESCl.O=C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H22F5NO.ClH/c27-21-9-3-18(4-10-21)25(19-5-11-22(28)12-6-19)23-16-32(14-13-24(23)33)15-17-1-7-20(8-2-17)26(29,30)31;/h1-12,23,25H,13-16H2;1H
InChIKeyDKHAVHKHVCKVIC-UHFFFAOYSA-N
MW495.92 g/mol
LogP6.63
Rot. Bonds5

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

3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride (PubChem CID 56675184) has the molecular formula C26H23ClF5NO and a molecular weight of 495.92 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride
PubChem CID56675184
Molecular FormulaC26H23ClF5NO
Molecular Weight495.92 g/mol
Exact Mass495.14
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride
SMILESCl.O=C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H22F5NO.ClH/c27-21-9-3-18(4-10-21)25(19-5-11-22(28)12-6-19)23-16-32(14-13-24(23)33)15-17-1-7-20(8-2-17)26(29,30)31;/h1-12,23,25H,13-16H2;1H
InChIKeyDKHAVHKHVCKVIC-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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Related Compounds

1,3-Dimethyl-2,6-diphenylpiperidin-4-one
CID 284052
1-Ethyl-3,5-dimethyl-2,6-diphenylpiperidin-4-one
CID 2862984
c2-(1-Benzyl-piperidin-4-yl)-1-biphenyl-4-yl-ethanone
CID 10317034
1-(4-Fluoro-phenyl)-2-[1-(4-trifluoromethyl-benzyl)-piperidin-4-yl]-ethanone
CID 10429790
(4-Fluoro-phenyl)-[1-(4-methyl-benzyl)-piperidin-4-yl]-methanone
CID 43815892
2-(1-Benzylpiperidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanone;hydrate
CID 44357841
2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
CID 45261734
3-[Bis(4-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride
CID 56661422
3-Benzhydryl-1-benzylpiperidin-4-one;hydrochloride
CID 56668292
3-[Bis(4-fluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-one;hydrochloride
CID 56668294
1-Benzyl-3-[bis(4-fluorophenyl)methyl]piperidin-4-one;hydrochloride
CID 56671761
2-[[3-[Bis(4-fluorophenyl)methyl]-4-oxopiperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 56678485

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride (CID 56675184) is 3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride is Cl.O=C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride?
The InChIKey is DKHAVHKHVCKVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5NO.ClH/c27-21-9-3-18(4-10-21)25(19-5-11-22(28)12-6-19)23-16-32(14-13-24(23)33)15-17-1-7-20(8-2-17)26(29,30)31;/h1-12,23,25H,13-16H2;1H.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride?
3-[bis(4-fluorophenyl)methyl]-1-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56675184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).