2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone

C20H28FNO3 — CID 156605299

IUPAC2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CCC(O)(C3CCOCC3)C(C)C2)ccc1F
InChIInChI=1S/C20H28FNO3/c1-14-11-16(3-4-18(14)21)12-19(23)22-8-7-20(24,15(2)13-22)17-5-9-25-10-6-17/h3-4,11,15,17,24H,5-10,12-13H2,1-2H3
InChIKeyNODLPOWAGPRCBH-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.70
Rot. Bonds3

About 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone

2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone (PubChem CID 156605299) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
PubChem CID156605299
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Name2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
SMILESCc1cc(CC(=O)N2CCC(O)(C3CCOCC3)C(C)C2)ccc1F
InChIInChI=1S/C20H28FNO3/c1-14-11-16(3-4-18(14)21)12-19(23)22-8-7-20(24,15(2)13-22)17-5-9-25-10-6-17/h3-4,11,15,17,24H,5-10,12-13H2,1-2H3
InChIKeyNODLPOWAGPRCBH-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-difluorophenyl)-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methanone
CID 72840549
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72864225
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 72912565
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 156603833
[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
CID 72889049
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72921999
2-(4-fluoro-3-methylphenyl)-1-[(2R)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone
CID 97145614
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
CID 133121724
9-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72909705
[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 72870061
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72918461

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone (CID 156605299) is 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone is Cc1cc(CC(=O)N2CCC(O)(C3CCOCC3)C(C)C2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone?
The InChIKey is NODLPOWAGPRCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-14-11-16(3-4-18(14)21)12-19(23)22-8-7-20(24,15(2)13-22)17-5-9-25-10-6-17/h3-4,11,15,17,24H,5-10,12-13H2,1-2H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone?
2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone has a molecular weight of 349.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 156605299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).