5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one

C22H19F6NO3 — CID 167649381

IUPAC5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C(CC1CCC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H19F6NO3/c23-21(24,25)15-6-7-16(19(31)10-15)18(30)9-13-5-8-20(32)29(11-13)12-14-3-1-2-4-17(14)22(26,27)28/h1-4,6-7,10,13,31H,5,8-9,11-12H2
InChIKeyQIQZLLXLVABHQR-UHFFFAOYSA-N
MW459.39 g/mol
LogP5.44
Rot. Bonds5

About 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one

5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one (PubChem CID 167649381) has the molecular formula C22H19F6NO3 and a molecular weight of 459.39 g/mol. Its IUPAC name is 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one
PubChem CID167649381
Molecular FormulaC22H19F6NO3
Molecular Weight459.39 g/mol
Exact Mass459.13
IUPAC Name5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C(CC1CCC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C22H19F6NO3/c23-21(24,25)15-6-7-16(19(31)10-15)18(30)9-13-5-8-20(32)29(11-13)12-14-3-1-2-4-17(14)22(26,27)28/h1-4,6-7,10,13,31H,5,8-9,11-12H2
InChIKeyQIQZLLXLVABHQR-UHFFFAOYSA-N
XLogP5.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031134
[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 168682107
2-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 175838472
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
CID 79515562
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 56913627
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propane-1-sulfonamide
CID 45201917
4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-pyrrol-2-one
CID 172685270
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938
cyclopropyl-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
CID 82262955
1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 45238724
N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 42095587

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one (CID 167649381) is 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one is O=C(CC1CCC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The InChIKey is QIQZLLXLVABHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO3/c23-21(24,25)15-6-7-16(19(31)10-15)18(30)9-13-5-8-20(32)29(11-13)12-14-3-1-2-4-17(14)22(26,27)28/h1-4,6-7,10,13,31H,5,8-9,11-12H2.
What are the key properties of 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one has a molecular weight of 459.39 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 167649381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).