[4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone

C24H28FNO3 — CID 126797777

IUPAC[4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone
SMILESO=C(N1CC[C@@H](c2ccccc2)[C@@H](CO)C1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C24H28FNO3/c25-21-8-4-7-20(15-21)24(10-13-29-14-11-24)23(28)26-12-9-22(19(16-26)17-27)18-5-2-1-3-6-18/h1-8,15,19,22,27H,9-14,16-17H2/t19-,22+/m1/s1
InChIKeyDUHFFHLBPCQYRG-KNQAVFIVSA-N
MW397.49 g/mol
LogP3.50
Rot. Bonds4

About [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone

[4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone (PubChem CID 126797777) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone
PubChem CID126797777
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name[4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone
SMILESO=C(N1CC[C@@H](c2ccccc2)[C@@H](CO)C1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C24H28FNO3/c25-21-8-4-7-20(15-21)24(10-13-29-14-11-24)23(28)26-12-9-22(19(16-26)17-27)18-5-2-1-3-6-18/h1-8,15,19,22,27H,9-14,16-17H2/t19-,22+/m1/s1
InChIKeyDUHFFHLBPCQYRG-KNQAVFIVSA-N
XLogP3.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120749541
(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholine-2-carboxylic acid
CID 125150565
2-[(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133780
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[1-(3-fluorophenyl)cyclobutyl]-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97077217
[1-(3-fluorophenyl)cyclobutyl]-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929508
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
[4-(3-fluorophenyl)oxan-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396200
[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 110148569
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120818399
[1-(3-fluorophenyl)cyclopropyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561853
[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone
CID 124959794

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone (CID 126797777) is [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone is O=C(N1CC[C@@H](c2ccccc2)[C@@H](CO)C1)C1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone?
The InChIKey is DUHFFHLBPCQYRG-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H28FNO3/c25-21-8-4-7-20(15-21)24(10-13-29-14-11-24)23(28)26-12-9-22(19(16-26)17-27)18-5-2-1-3-6-18/h1-8,15,19,22,27H,9-14,16-17H2/t19-,22+/m1/s1.
What are the key properties of [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone?
[4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone has a molecular weight of 397.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 126797777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).