(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one

C17H22F3NO3 — CID 95873840

IUPAC(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](O)C(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO3/c1-11(2)14(22)15(23)21-8-6-16(24,7-9-21)12-4-3-5-13(10-12)17(18,19)20/h3-5,10-11,14,22,24H,6-9H2,1-2H3/t14-/m1/s1
InChIKeyMYLHTCPISHCECB-CQSZACIVSA-N
MW345.36 g/mol
LogP2.53
Rot. Bonds3

About (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one

(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 95873840) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID95873840
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](O)C(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO3/c1-11(2)14(22)15(23)21-8-6-16(24,7-9-21)12-4-3-5-13(10-12)17(18,19)20/h3-5,10-11,14,22,24H,6-9H2,1-2H3/t14-/m1/s1
InChIKeyMYLHTCPISHCECB-CQSZACIVSA-N
XLogP2.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 95897796
(2S)-2-amino-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 154894770
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
(2-fluorophenyl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56912424
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 56904857
[(2R)-1,4-dioxan-2-yl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 95893815
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
butane;2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 143404383
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 70767483
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 56898774
(3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
CID 25396098

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one (CID 95873840) is (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](O)C(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is MYLHTCPISHCECB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-11(2)14(22)15(23)21-8-6-16(24,7-9-21)12-4-3-5-13(10-12)17(18,19)20/h3-5,10-11,14,22,24H,6-9H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one?
(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 345.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 95873840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).