1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C20H23F6NO3 — CID 152847646

IUPAC1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCC(CC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H23F6NO3/c1-18(2,30)17(29)27-5-3-12(4-6-27)9-16(28)10-13-7-14(19(21,22)23)11-15(8-13)20(24,25)26/h7-8,11-12,30H,3-6,9-10H2,1-2H3
InChIKeyTUOAVABFJOLOAU-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.24
Rot. Bonds5

About 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 152847646) has the molecular formula C20H23F6NO3 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID152847646
Molecular FormulaC20H23F6NO3
Molecular Weight439.40 g/mol
Exact Mass439.16
IUPAC Name1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCC(CC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H23F6NO3/c1-18(2,30)17(29)27-5-3-12(4-6-27)9-16(28)10-13-7-14(19(21,22)23)11-15(8-13)20(24,25)26/h7-8,11-12,30H,3-6,9-10H2,1-2H3
InChIKeyTUOAVABFJOLOAU-UHFFFAOYSA-N
XLogP4.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]propan-2-one
CID 160671168
1-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 158023619
N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]acetamide
CID 130216413
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[1-[2-(1-methyl-3,8-dihydro-1H-azirino[1,2-b]cinnolin-2-ium-5-yl)acetyl]piperidin-4-yl]azepan-4-yl]propan-2-one
CID 91146707
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 103429730
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 87762691
tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
CID 58808114
2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 87762690
2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
CID 120684662
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 152847646) is 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CCC(CC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is TUOAVABFJOLOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6NO3/c1-18(2,30)17(29)27-5-3-12(4-6-27)9-16(28)10-13-7-14(19(21,22)23)11-15(8-13)20(24,25)26/h7-8,11-12,30H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 439.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 152847646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).