1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

C23H27F3N2O4 — CID 171355912

IUPAC1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCN(C)CC1CN(C(=O)Cc2ccccc2OC(F)(F)F)CCC1(O)c1cccc(O)c1
InChIInChI=1S/C23H27F3N2O4/c1-27(2)14-18-15-28(11-10-22(18,31)17-7-5-8-19(29)13-17)21(30)12-16-6-3-4-9-20(16)32-23(24,25)26/h3-9,13,18,29,31H,10-12,14-15H2,1-2H3
InChIKeyFHDAARHNXOQGHB-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.13
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone

1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171355912) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
PubChem CID171355912
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCN(C)CC1CN(C(=O)Cc2ccccc2OC(F)(F)F)CCC1(O)c1cccc(O)c1
InChIInChI=1S/C23H27F3N2O4/c1-27(2)14-18-15-28(11-10-22(18,31)17-7-5-8-19(29)13-17)21(30)12-16-6-3-4-9-20(16)32-23(24,25)26/h3-9,13,18,29,31H,10-12,14-15H2,1-2H3
InChIKeyFHDAARHNXOQGHB-UHFFFAOYSA-N
XLogP3.13
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]ethanone
CID 171344405
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-phenylmethoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177307664
1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
CID 175119456
1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177290468
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
2-(3-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 163838480
2-(4-chlorophenyl)-1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]ethanone;hydrochloride
CID 175137147
3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)-1-(1-phenylbutyl)piperidin-4-ol
CID 141444117
N-(3-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-N-methyl-4-phenylpiperidine-1-carboxamide
CID 162677393
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)oxan-4-ol
CID 15050165

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone (CID 171355912) is 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is CN(C)CC1CN(C(=O)Cc2ccccc2OC(F)(F)F)CCC1(O)c1cccc(O)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is FHDAARHNXOQGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-27(2)14-18-15-28(11-10-22(18,31)17-7-5-8-19(29)13-17)21(30)12-16-6-3-4-9-20(16)32-23(24,25)26/h3-9,13,18,29,31H,10-12,14-15H2,1-2H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone?
1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 452.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171355912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).