1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C16H20F3NO2 — CID 70719686

IUPAC1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC[C@]1(C)O
InChIInChI=1S/C16H20F3NO2/c1-11-10-20(8-7-15(11,2)22)14(21)9-12-3-5-13(6-4-12)16(17,18)19/h3-6,11,22H,7-10H2,1-2H3/t11-,15+/m1/s1
InChIKeyGQDTVNPOIOVKLD-ABAIWWIYSA-N
MW315.33 g/mol
LogP2.87
Rot. Bonds2

About 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 70719686) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID70719686
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC[C@]1(C)O
InChIInChI=1S/C16H20F3NO2/c1-11-10-20(8-7-15(11,2)22)14(21)9-12-3-5-13(6-4-12)16(17,18)19/h3-6,11,22H,7-10H2,1-2H3/t11-,15+/m1/s1
InChIKeyGQDTVNPOIOVKLD-ABAIWWIYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114801487
1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90639254
1-acetamido-N-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 155248415
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
CID 133121724
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 95613238
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 70719686) is 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is C[C@@H]1CN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC[C@]1(C)O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GQDTVNPOIOVKLD-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-11-10-20(8-7-15(11,2)22)14(21)9-12-3-5-13(6-4-12)16(17,18)19/h3-6,11,22H,7-10H2,1-2H3/t11-,15+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 315.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 70719686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).