[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone

C21H23F2NO2 — CID 95553293

IUPAC[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@@H](CCc3ccc(F)cc3F)C2)ccc1O
InChIInChI=1S/C21H23F2NO2/c1-14-11-17(7-9-20(14)25)21(26)24-10-2-3-15(13-24)4-5-16-6-8-18(22)12-19(16)23/h6-9,11-12,15,25H,2-5,10,13H2,1H3/t15-/m0/s1
InChIKeyCQUWCANRCCJXLN-HNNXBMFYSA-N
MW359.42 g/mol
LogP4.46
Rot. Bonds4

About [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone

[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone (PubChem CID 95553293) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
PubChem CID95553293
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@@H](CCc3ccc(F)cc3F)C2)ccc1O
InChIInChI=1S/C21H23F2NO2/c1-14-11-17(7-9-20(14)25)21(26)24-10-2-3-15(13-24)4-5-16-6-8-18(22)12-19(16)23/h6-9,11-12,15,25H,2-5,10,13H2,1H3/t15-/m0/s1
InChIKeyCQUWCANRCCJXLN-HNNXBMFYSA-N
XLogP4.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(2-hydroxyethyl)piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 103957620
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
CID 95551687
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95525051
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328
(3-hydroxy-4-methylphenyl)-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95555458
[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95885714
1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 25285737
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone (CID 95553293) is [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCC[C@@H](CCc3ccc(F)cc3F)C2)ccc1O.
What is the InChIKey of [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
The InChIKey is CQUWCANRCCJXLN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-14-11-17(7-9-20(14)25)21(26)24-10-2-3-15(13-24)4-5-16-6-8-18(22)12-19(16)23/h6-9,11-12,15,25H,2-5,10,13H2,1H3/t15-/m0/s1.
What are the key properties of [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone has a molecular weight of 359.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 95553293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).