[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone

C20H22FNO3 — CID 70726268

IUPAC[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccc(-c3cccc(F)c3)cc2)C[C@H]1O
InChIInChI=1S/C20H22FNO3/c1-2-20(25)10-11-22(13-18(20)23)19(24)15-8-6-14(7-9-15)16-4-3-5-17(21)12-16/h3-9,12,18,23,25H,2,10-11,13H2,1H3/t18-,20-/m1/s1
InChIKeyDOEXUSCFRNWQAB-UYAOXDASSA-N
MW343.40 g/mol
LogP2.84
Rot. Bonds3

About [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone (PubChem CID 70726268) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone
PubChem CID70726268
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccc(-c3cccc(F)c3)cc2)C[C@H]1O
InChIInChI=1S/C20H22FNO3/c1-2-20(25)10-11-22(13-18(20)23)19(24)15-8-6-14(7-9-15)16-4-3-5-17(21)12-16/h3-9,12,18,23,25H,2,10-11,13H2,1H3/t18-,20-/m1/s1
InChIKeyDOEXUSCFRNWQAB-UYAOXDASSA-N
XLogP2.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

VU0092273
CID 16000100
[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidino)piperidino]-(3-phenylphenyl)methanone
CID 24817881
N,N-Diethyl-4-{[4-(2-hydroxy-ethyl)-piperazin-1-yl]-phenyl-methyl}-benzamide
CID 44276042
[1-[(3S,4S)-1-benzoyl-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53391833
[4-(1-Hydroxycyclobutanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275339
(3-Hydroxy-1-piperidinyl)phenylmethanone
CID 14920287
[4-(2,6-Dimethylmorpholine-4-carbonyl)phenyl]-phenylmethanone
CID 2999020
1-[4-({4-(Hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}carbonyl)phenyl]ethanone
CID 16191531
[3-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 24791376
(3-fluoro-4-methylphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 44414345
[(3R,4R)-3-hydroxy-4-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone;hydrochloride
CID 49861238
[1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53391735

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone?
The IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone (CID 70726268) is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone is CC[C@@]1(O)CCN(C(=O)c2ccc(-c3cccc(F)c3)cc2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone?
The InChIKey is DOEXUSCFRNWQAB-UYAOXDASSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-2-20(25)10-11-22(13-18(20)23)19(24)15-8-6-14(7-9-15)16-4-3-5-17(21)12-16/h3-9,12,18,23,25H,2,10-11,13H2,1H3/t18-,20-/m1/s1.
What are the key properties of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone?
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone has a molecular weight of 343.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[4-(3-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 70726268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).